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/AFB1-ea23997b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1-ea23997b/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1-ea23997b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1-ea23997b/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1-ea23997b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1-ea23997b/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1-ea23997b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1-ea23997b/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1-ea23997b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1-ea23997b/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1-ea23997b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1-ea23997b/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1-ea23997b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1-ea23997b/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1-ea23997b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1-ea23997b/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1-ea23997b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1-ea23997b/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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/AFB1-ea23997b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AFB1-ea23997b/inputs/seq.fa: 1 curr_seq: _GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGCACGUGUUGUCUCUCUGUGUCUCGUGCCCUUCGC 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 40 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: 205 n_atoms_counter: 205 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...(((((((..................)))))))....._ nucl1: 9, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 8, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 7, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 6, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 5, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 4, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 3, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 34 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_DIST_RNA) chem. 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: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_DIST_RNA) chem. 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: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_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: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_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: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_DIST_RNA) chem. 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: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_DIST_RNA) chem. 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: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (S_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: 170.007459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 170.007459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.357328 (E_RNA) where: Base-Base interactions energy: -4.312 where: short stacking energy: -4.312 Base-Backbone interact. energy: -0.000 local terms energy: -156.045542 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 330.365 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -242.989011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.989011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.236861 (E_RNA) where: Base-Base interactions energy: -139.497 where: short stacking energy: -50.265 Base-Backbone interact. energy: -0.372 local terms energy: -106.367410 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. 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: -336.146112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.146112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.274181 (E_RNA) where: Base-Base interactions energy: -213.759 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.004 local terms energy: -124.510931 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -28.791 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -264.805083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.805083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.948230 (E_RNA) where: Base-Base interactions energy: -151.975 where: short stacking energy: -73.982 Base-Backbone interact. energy: -0.232 local terms energy: -114.741112 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -17.451 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -354.399662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.399662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.520630 (E_RNA) where: Base-Base interactions energy: -224.500 where: short stacking energy: -110.338 Base-Backbone interact. energy: -0.190 local terms energy: -129.830678 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.121 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -281.951425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.951425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.128958 (E_RNA) where: Base-Base interactions energy: -191.421 where: short stacking energy: -90.131 Base-Backbone interact. energy: 1.203 local terms energy: -91.910581 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.178 (S_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: -310.680088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.680088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.986542 (E_RNA) where: Base-Base interactions energy: -197.842 where: short stacking energy: -98.651 Base-Backbone interact. energy: -0.260 local terms energy: -112.884843 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.306 (S_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: -286.236607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.236607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.529826 (E_RNA) where: Base-Base interactions energy: -188.761 where: short stacking energy: -80.077 Base-Backbone interact. energy: -0.274 local terms energy: -97.494383 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. 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: -170.413182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.413182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.436648 (E_RNA) where: Base-Base interactions energy: -89.092 where: short stacking energy: -50.370 Base-Backbone interact. energy: -0.454 local terms energy: -87.890645 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. 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: -167.727489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.727489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.953930 (E_RNA) where: Base-Base interactions energy: -95.031 where: short stacking energy: -41.386 Base-Backbone interact. energy: 1.225 local terms energy: -83.148556 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 9.226 (S_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: -157.264795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.264795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.957430 (E_RNA) where: Base-Base interactions energy: -79.395 where: short stacking energy: -37.153 Base-Backbone interact. energy: 0.532 local terms energy: -88.094253 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. 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: -274.088030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.088030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.641581 (E_RNA) where: Base-Base interactions energy: -170.463 where: short stacking energy: -75.144 Base-Backbone interact. energy: 0.083 local terms energy: -108.261263 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. 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: -373.983249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.983249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.225752 (E_RNA) where: Base-Base interactions energy: -241.844 where: short stacking energy: -121.610 Base-Backbone interact. energy: -0.218 local terms energy: -132.163756 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.243 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -342.523670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.523670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.469467 (E_RNA) where: Base-Base interactions energy: -233.574 where: short stacking energy: -107.711 Base-Backbone interact. energy: 0.618 local terms energy: -111.513364 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -20.579 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -353.325885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.408961 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.722 local terms energy: -113.799592 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.083 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -371.030204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.030204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.135835 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -122.842 Base-Backbone interact. energy: 0.113 local terms energy: -135.105225 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -374.125898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.125898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.134803 (E_RNA) where: Base-Base interactions energy: -247.204 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.315 local terms energy: -126.615302 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -306.143495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.143495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.143495 (E_RNA) where: Base-Base interactions energy: -209.813 where: short stacking energy: -89.816 Base-Backbone interact. energy: -0.472 local terms energy: -95.858372 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -214.260810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.260810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.573967 (E_RNA) where: Base-Base interactions energy: -134.921 where: short stacking energy: -63.952 Base-Backbone interact. energy: -0.312 local terms energy: -86.341261 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 7.313 (S_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: -186.080141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.080141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.590474 (E_RNA) where: Base-Base interactions energy: -91.444 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.089 local terms energy: -102.057322 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 7.510 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -158.562413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.562413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.456143 (E_RNA) where: Base-Base interactions energy: -80.961 where: short stacking energy: -47.640 Base-Backbone interact. energy: -1.665 local terms energy: -86.829444 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 10.894 (S_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: 4 Temperature: 0.900000 Total energy: -393.432808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.432808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.508268 (E_RNA) where: Base-Base interactions energy: -250.022 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.262 local terms energy: -143.224494 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -278.289594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.289594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.275362 (E_RNA) where: Base-Base interactions energy: -163.048 where: short stacking energy: -94.412 Base-Backbone interact. energy: -0.756 local terms energy: -120.471124 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -373.987033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.987033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.073640 (E_RNA) where: Base-Base interactions energy: -240.907 where: short stacking energy: -124.223 Base-Backbone interact. energy: 0.191 local terms energy: -133.357603 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.087 (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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -374.300349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.300349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.400642 (E_RNA) where: Base-Base interactions energy: -245.687 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.498 local terms energy: -130.216021 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -29.577 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -390.277775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.277775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.384635 (E_RNA) where: Base-Base interactions energy: -261.123 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.329 local terms energy: -128.931942 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. 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: -357.580996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.580996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.624675 (E_RNA) where: Base-Base interactions energy: -233.020 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.005 local terms energy: -124.599308 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.044 (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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -325.178902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.178902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.336307 (E_RNA) where: Base-Base interactions energy: -214.647 where: short stacking energy: -91.852 Base-Backbone interact. energy: -0.225 local terms energy: -110.463745 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. 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: -223.653913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.653913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.613048 (E_RNA) where: Base-Base interactions energy: -138.324 where: short stacking energy: -77.255 Base-Backbone interact. energy: 1.318 local terms energy: -88.606739 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -12.141 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -166.112452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.112452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.496282 (E_RNA) where: Base-Base interactions energy: -84.405 where: short stacking energy: -45.187 Base-Backbone interact. energy: -0.888 local terms energy: -87.203077 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -1.842 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -167.361084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.361084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.444655 (E_RNA) where: Base-Base interactions energy: -87.246 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.411 local terms energy: -91.787812 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 12.084 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -420.273329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.273329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.344233 (E_RNA) where: Base-Base interactions energy: -272.705 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.202 local terms energy: -147.437440 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -384.808401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.808401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975016 (E_RNA) where: Base-Base interactions energy: -264.093 where: short stacking energy: -125.372 Base-Backbone interact. energy: -0.289 local terms energy: -120.592772 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -265.049826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.049826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.882011 (E_RNA) where: Base-Base interactions energy: -168.626 where: short stacking energy: -94.258 Base-Backbone interact. energy: 0.323 local terms energy: -99.578484 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -16.734 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: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -403.021256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.021256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.209285 (E_RNA) where: Base-Base interactions energy: -268.242 where: short stacking energy: -126.973 Base-Backbone interact. energy: -0.369 local terms energy: -134.598496 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.188 (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: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -358.347606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.347606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.347606 (E_RNA) where: Base-Base interactions energy: -238.626 where: short stacking energy: -106.331 Base-Backbone interact. energy: -0.122 local terms energy: -119.599637 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -345.658673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.658673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.944071 (E_RNA) where: Base-Base interactions energy: -243.960 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.208 local terms energy: -101.775874 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. 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: -353.969933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.969933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.969933 (E_RNA) where: Base-Base interactions energy: -230.197 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.661 local terms energy: -123.111418 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -283.363263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.363263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.454815 (E_RNA) where: Base-Base interactions energy: -178.010 where: short stacking energy: -81.190 Base-Backbone interact. energy: -0.454 local terms energy: -104.990522 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.092 (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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -198.749361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.749361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.500245 (E_RNA) where: Base-Base interactions energy: -119.607 where: short stacking energy: -48.598 Base-Backbone interact. energy: -0.283 local terms energy: -82.610724 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 3.751 (S_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: -174.575871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.575871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.487527 (E_RNA) where: Base-Base interactions energy: -85.754 where: short stacking energy: -46.366 Base-Backbone interact. energy: -0.370 local terms energy: -93.363507 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -398.590547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.590547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.590547 (E_RNA) where: Base-Base interactions energy: -262.563 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.358 local terms energy: -135.669434 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -396.905099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.905099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.981956 (E_RNA) where: Base-Base interactions energy: -261.129 where: short stacking energy: -129.044 Base-Backbone interact. energy: -0.048 local terms energy: -135.804854 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.077 (S_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: 6 Temperature: 1.000000 Total energy: -398.230491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.230491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.230491 (E_RNA) where: Base-Base interactions energy: -275.080 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.737 local terms energy: -122.413302 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -267.809543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.809543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.483613 (E_RNA) where: Base-Base interactions energy: -174.071 where: short stacking energy: -69.169 Base-Backbone interact. energy: 0.323 local terms energy: -99.735576 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -360.643571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.643571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.651584 (E_RNA) where: Base-Base interactions energy: -240.444 where: short stacking energy: -109.511 Base-Backbone interact. energy: -0.241 local terms energy: -119.965943 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.008 (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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -379.573814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.573814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.606175 (E_RNA) where: Base-Base interactions energy: -250.263 where: short stacking energy: -112.780 Base-Backbone interact. energy: -0.002 local terms energy: -129.340733 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: -303.347209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.347209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.566223 (E_RNA) where: Base-Base interactions energy: -202.194 where: short stacking energy: -100.306 Base-Backbone interact. energy: -0.187 local terms energy: -101.184500 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. 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: -333.820506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.820506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.026382 (E_RNA) where: Base-Base interactions energy: -223.803 where: short stacking energy: -102.681 Base-Backbone interact. energy: 1.363 local terms energy: -111.586225 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.206 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -221.549884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.549884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.390993 (E_RNA) where: Base-Base interactions energy: -132.967 where: short stacking energy: -54.826 Base-Backbone interact. energy: -1.408 local terms energy: -88.015717 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.841 (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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -211.695120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.695120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.795868 (E_RNA) where: Base-Base interactions energy: -141.568 where: short stacking energy: -65.740 Base-Backbone interact. energy: -1.393 local terms energy: -73.834470 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -448.869193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.869193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.935895 (E_RNA) where: Base-Base interactions energy: -302.791 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.571 local terms energy: -145.574579 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -416.967597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.967597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.004045 (E_RNA) where: Base-Base interactions energy: -279.847 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.151 local terms energy: -137.005533 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.036 (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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -425.716658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.716658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.716658 (E_RNA) where: Base-Base interactions energy: -293.656 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.295 local terms energy: -131.765664 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -380.859608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.859608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.035017 (E_RNA) where: Base-Base interactions energy: -258.482 where: short stacking energy: -116.607 Base-Backbone interact. energy: -0.846 local terms energy: -121.706555 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -248.005560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.005560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.549168 (E_RNA) where: Base-Base interactions energy: -153.417 where: short stacking energy: -67.666 Base-Backbone interact. energy: 1.011 local terms energy: -98.142847 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -9.876 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -401.443159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.443159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.504735 (E_RNA) where: Base-Base interactions energy: -278.217 where: short stacking energy: -116.752 Base-Backbone interact. energy: -0.825 local terms energy: -122.462261 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -329.862092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.862092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.934896 (E_RNA) where: Base-Base interactions energy: -213.689 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.154 local terms energy: -116.091433 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.073 (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: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -300.641594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.641594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.650995 (E_RNA) where: Base-Base interactions energy: -188.287 where: short stacking energy: -91.665 Base-Backbone interact. energy: -0.252 local terms energy: -112.112072 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -267.512763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.512763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.649121 (E_RNA) where: Base-Base interactions energy: -183.510 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.267 local terms energy: -87.871951 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 4.136 (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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -200.238852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.238852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.330061 (E_RNA) where: Base-Base interactions energy: -120.154 where: short stacking energy: -54.901 Base-Backbone interact. energy: -0.461 local terms energy: -84.715688 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -463.084041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.084041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.193083 (E_RNA) where: Base-Base interactions energy: -318.556 where: short stacking energy: -145.389 Base-Backbone interact. energy: -0.668 local terms energy: -143.968486 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -411.545692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.545692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.545692 (E_RNA) where: Base-Base interactions energy: -283.080 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.274 local terms energy: -128.191135 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -405.763400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.763400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.777445 (E_RNA) where: Base-Base interactions energy: -283.797 where: short stacking energy: -137.919 Base-Backbone interact. energy: 0.155 local terms energy: -122.135835 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.014 (S_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: 8 Temperature: 1.050000 Total energy: -438.439559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.439559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.581103 (E_RNA) where: Base-Base interactions energy: -298.160 where: short stacking energy: -135.546 Base-Backbone interact. energy: -0.149 local terms energy: -140.271437 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.142 (S_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: 8 Temperature: 1.100000 Total energy: -441.756867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.756867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.832686 (E_RNA) where: Base-Base interactions energy: -299.755 where: short stacking energy: -130.682 Base-Backbone interact. energy: -0.653 local terms energy: -141.425014 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -266.034181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.034181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.873112 (E_RNA) where: Base-Base interactions energy: -159.646 where: short stacking energy: -77.110 Base-Backbone interact. energy: -0.433 local terms energy: -106.794514 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -11.920 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: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -353.220502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.220502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.335760 (E_RNA) where: Base-Base interactions energy: -242.643 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.109 local terms energy: -110.583104 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -307.814649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.814649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.869438 (E_RNA) where: Base-Base interactions energy: -200.530 where: short stacking energy: -86.072 Base-Backbone interact. energy: -1.088 local terms energy: -106.251713 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.055 (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: 8 Temperature: 1.300000 Total energy: -224.529276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.529276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.553265 (E_RNA) where: Base-Base interactions energy: -131.541 where: short stacking energy: -56.371 Base-Backbone interact. energy: 1.985 local terms energy: -95.996659 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -268.714561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.714561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.785916 (E_RNA) where: Base-Base interactions energy: -169.172 where: short stacking energy: -79.990 Base-Backbone interact. energy: -0.405 local terms energy: -99.208339 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -468.393251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.393251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.480881 (E_RNA) where: Base-Base interactions energy: -323.093 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.096 local terms energy: -145.292075 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -410.848878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.848878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.868817 (E_RNA) where: Base-Base interactions energy: -269.363 where: short stacking energy: -131.372 Base-Backbone interact. energy: -0.360 local terms energy: -141.145711 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -431.828755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.828755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.032255 (E_RNA) where: Base-Base interactions energy: -290.788 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.128 local terms energy: -141.116536 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.203 (S_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: 9 Temperature: 1.050000 Total energy: -455.962575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.962575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.197497 (E_RNA) where: Base-Base interactions energy: -322.572 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.411 local terms energy: -133.214346 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.235 (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: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -438.782179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.782179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.979930 (E_RNA) where: Base-Base interactions energy: -301.212 where: short stacking energy: -133.858 Base-Backbone interact. energy: -0.063 local terms energy: -137.704931 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -428.771384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.771384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.534648 (E_RNA) where: Base-Base interactions energy: -299.482 where: short stacking energy: -135.938 Base-Backbone interact. energy: -0.580 local terms energy: -129.473032 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -38.325 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -271.668494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.668494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.166002 (E_RNA) where: Base-Base interactions energy: -170.512 where: short stacking energy: -78.918 Base-Backbone interact. energy: -0.534 local terms energy: -103.120031 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -21.011 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -280.845307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.845307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.853519 (E_RNA) where: Base-Base interactions energy: -175.393 where: short stacking energy: -87.624 Base-Backbone interact. energy: -0.155 local terms energy: -105.305908 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.008 (S_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: 9 Temperature: 1.300000 Total energy: -238.707487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.707487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.655391 (E_RNA) where: Base-Base interactions energy: -150.908 where: short stacking energy: -80.283 Base-Backbone interact. energy: 0.127 local terms energy: -90.874343 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -17.157 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -262.521671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.521671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.899490 (E_RNA) where: Base-Base interactions energy: -164.764 where: short stacking energy: -75.793 Base-Backbone interact. energy: -0.376 local terms energy: -97.759271 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -13.126 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -425.671152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.671152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.729756 (E_RNA) where: Base-Base interactions energy: -291.679 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.147 local terms energy: -133.903646 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -463.596536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.596536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.596536 (E_RNA) where: Base-Base interactions energy: -327.121 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.907 local terms energy: -135.567670 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -481.804608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.804608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.838937 (E_RNA) where: Base-Base interactions energy: -325.873 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.010 local terms energy: -155.956096 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -396.896653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.896653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.007481 (E_RNA) where: Base-Base interactions energy: -271.143 where: short stacking energy: -135.792 Base-Backbone interact. energy: -1.165 local terms energy: -124.699690 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -449.241674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.241674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.506579 (E_RNA) where: Base-Base interactions energy: -307.473 where: short stacking energy: -141.715 Base-Backbone interact. energy: -1.370 local terms energy: -140.663079 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.265 (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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -448.916389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.916389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.142990 (E_RNA) where: Base-Base interactions energy: -315.985 where: short stacking energy: -146.396 Base-Backbone interact. energy: -0.311 local terms energy: -132.847326 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.227 (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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -304.561183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.561183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.794943 (E_RNA) where: Base-Base interactions energy: -200.083 where: short stacking energy: -89.020 Base-Backbone interact. energy: -1.165 local terms energy: -103.546287 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.234 (S_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: 10 Temperature: 1.250000 Total energy: -241.390841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.390841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.944706 (E_RNA) where: Base-Base interactions energy: -143.209 where: short stacking energy: -67.267 Base-Backbone interact. energy: -0.407 local terms energy: -99.328486 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -12.793 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -285.935898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.935898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.078197 (E_RNA) where: Base-Base interactions energy: -175.655 where: short stacking energy: -80.191 Base-Backbone interact. energy: -0.595 local terms energy: -109.827527 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.142 (S_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: 10 Temperature: 1.350000 Total energy: -271.278337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.278337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.663667 (E_RNA) where: Base-Base interactions energy: -165.848 where: short stacking energy: -84.320 Base-Backbone interact. energy: 0.301 local terms energy: -106.116390 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.385 (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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -450.693988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.693988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.696670 (E_RNA) where: Base-Base interactions energy: -308.194 where: short stacking energy: -135.596 Base-Backbone interact. energy: -0.488 local terms energy: -142.015045 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.003 (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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -489.233332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.233332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.303863 (E_RNA) where: Base-Base interactions energy: -343.357 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.262 local terms energy: -145.685022 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.071 (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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -458.569704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.569704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.591275 (E_RNA) where: Base-Base interactions energy: -311.119 where: short stacking energy: -139.423 Base-Backbone interact. energy: -0.593 local terms energy: -146.879634 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -454.208466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.208466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.621370 (E_RNA) where: Base-Base interactions energy: -314.436 where: short stacking energy: -133.997 Base-Backbone interact. energy: -0.187 local terms energy: -139.998891 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.413 (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: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -398.312256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.312256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.330423 (E_RNA) where: Base-Base interactions energy: -271.169 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.923 local terms energy: -126.238670 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -444.839574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.839574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.076741 (E_RNA) where: Base-Base interactions energy: -309.319 where: short stacking energy: -151.197 Base-Backbone interact. energy: 0.659 local terms energy: -136.416309 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -42.462 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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -323.235958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.235958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.552558 (E_RNA) where: Base-Base interactions energy: -215.199 where: short stacking energy: -101.511 Base-Backbone interact. energy: -0.283 local terms energy: -108.070631 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. 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: -325.045607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.045607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.320757 (E_RNA) where: Base-Base interactions energy: -209.343 where: short stacking energy: -100.906 Base-Backbone interact. energy: -0.869 local terms energy: -115.108491 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -27.231 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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -244.629292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.629292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.474952 (E_RNA) where: Base-Base interactions energy: -145.025 where: short stacking energy: -67.438 Base-Backbone interact. energy: 0.876 local terms energy: -104.326101 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 3.846 (S_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: 11 Temperature: 1.350000 Total energy: -280.282205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.282205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.326487 (E_RNA) where: Base-Base interactions energy: -169.973 where: short stacking energy: -72.660 Base-Backbone interact. energy: -1.240 local terms energy: -109.114289 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.044 (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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -497.538444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.538444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.606849 (E_RNA) where: Base-Base interactions energy: -343.888 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.005 local terms energy: -153.713540 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.068 (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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -478.646358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.646358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.763445 (E_RNA) where: Base-Base interactions energy: -332.709 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.012 local terms energy: -146.042022 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.117 (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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -464.106998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.106998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.208357 (E_RNA) where: Base-Base interactions energy: -330.200 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.490 local terms energy: -133.518629 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -439.993839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.993839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.012592 (E_RNA) where: Base-Base interactions energy: -304.442 where: short stacking energy: -132.832 Base-Backbone interact. energy: -0.284 local terms energy: -135.286886 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.019 (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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -462.041959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.041959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.041959 (E_RNA) where: Base-Base interactions energy: -314.238 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.048 local terms energy: -147.755207 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -386.445072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.445072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.490655 (E_RNA) where: Base-Base interactions energy: -263.251 where: short stacking energy: -124.214 Base-Backbone interact. energy: -0.890 local terms energy: -122.350236 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. 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: -357.739657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.739657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.788321 (E_RNA) where: Base-Base interactions energy: -237.044 where: short stacking energy: -114.437 Base-Backbone interact. energy: -0.125 local terms energy: -120.618782 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. 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: -312.408951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.408951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.663813 (E_RNA) where: Base-Base interactions energy: -207.764 where: short stacking energy: -91.661 Base-Backbone interact. energy: -0.128 local terms energy: -104.771344 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.255 (S_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: 12 Temperature: 1.300000 Total energy: -273.241579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.241579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.278459 (E_RNA) where: Base-Base interactions energy: -174.628 where: short stacking energy: -78.559 Base-Backbone interact. energy: -0.790 local terms energy: -97.861068 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.037 (S_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: 12 Temperature: 1.350000 Total energy: -262.764658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.764658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.112067 (E_RNA) where: Base-Base interactions energy: -163.859 where: short stacking energy: -82.304 Base-Backbone interact. energy: 0.439 local terms energy: -99.691499 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -488.617074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.617074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.768645 (E_RNA) where: Base-Base interactions energy: -337.240 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.646 local terms energy: -150.883283 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -480.077328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.077328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.282272 (E_RNA) where: Base-Base interactions energy: -329.029 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.127 local terms energy: -151.126150 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -43.148 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: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -464.200735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.200735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.278619 (E_RNA) where: Base-Base interactions energy: -318.831 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.315 local terms energy: -145.132923 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.078 (S_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: 13 Temperature: 1.050000 Total energy: -448.919390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.919390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.066423 (E_RNA) where: Base-Base interactions energy: -303.422 where: short stacking energy: -134.292 Base-Backbone interact. energy: -0.006 local terms energy: -145.638413 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.147 (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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -422.873975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.873975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.176051 (E_RNA) where: Base-Base interactions energy: -286.246 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.244 local terms energy: -136.686444 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -35.929 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: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -384.012844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.012844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.109405 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -113.564 Base-Backbone interact. energy: -0.344 local terms energy: -124.680287 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -31.369 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: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -390.202067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.202067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.321335 (E_RNA) where: Base-Base interactions energy: -275.625 where: short stacking energy: -130.410 Base-Backbone interact. energy: -0.917 local terms energy: -113.779412 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -330.738038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.738038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.752001 (E_RNA) where: Base-Base interactions energy: -233.334 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.183 local terms energy: -97.235044 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.014 (S_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: 13 Temperature: 1.300000 Total energy: -275.844659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.844659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.073639 (E_RNA) where: Base-Base interactions energy: -185.169 where: short stacking energy: -82.299 Base-Backbone interact. energy: -0.070 local terms energy: -90.835022 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.229 (S_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: 13 Temperature: 1.350000 Total energy: -277.895405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.895405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.112788 (E_RNA) where: Base-Base interactions energy: -171.653 where: short stacking energy: -79.083 Base-Backbone interact. energy: 1.085 local terms energy: -107.544301 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.217 (S_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: -487.459632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.459632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.566244 (E_RNA) where: Base-Base interactions energy: -333.233 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.378 local terms energy: -153.955304 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.107 (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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -473.897782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.897782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.924814 (E_RNA) where: Base-Base interactions energy: -329.733 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.497 local terms energy: -143.694380 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.027 (S_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: 14 Temperature: 1.000000 Total energy: -433.103280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.103280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.201870 (E_RNA) where: Base-Base interactions energy: -293.542 where: short stacking energy: -137.931 Base-Backbone interact. energy: -0.161 local terms energy: -139.499224 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.099 (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: 14 Temperature: 1.050000 Total energy: -448.345591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.345591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.414770 (E_RNA) where: Base-Base interactions energy: -315.390 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.404 local terms energy: -132.620088 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -41.819 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -414.910709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.910709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.067057 (E_RNA) where: Base-Base interactions energy: -272.110 where: short stacking energy: -122.894 Base-Backbone interact. energy: -0.071 local terms energy: -142.885894 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -382.802427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.802427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.909959 (E_RNA) where: Base-Base interactions energy: -271.412 where: short stacking energy: -118.346 Base-Backbone interact. energy: -1.189 local terms energy: -110.308626 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -341.775986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.775986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.798164 (E_RNA) where: Base-Base interactions energy: -228.741 where: short stacking energy: -96.444 Base-Backbone interact. energy: -0.131 local terms energy: -112.926173 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.022 (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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -300.097922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.097922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.293855 (E_RNA) where: Base-Base interactions energy: -195.710 where: short stacking energy: -83.902 Base-Backbone interact. energy: -0.249 local terms energy: -104.335590 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.196 (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: 14 Temperature: 1.300000 Total energy: -290.452931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.452931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.476325 (E_RNA) where: Base-Base interactions energy: -186.274 where: short stacking energy: -89.342 Base-Backbone interact. energy: -0.634 local terms energy: -103.568586 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.023 (S_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: 14 Temperature: 1.350000 Total energy: -272.765663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.765663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.828691 (E_RNA) where: Base-Base interactions energy: -174.345 where: short stacking energy: -77.347 Base-Backbone interact. energy: -0.748 local terms energy: -97.736016 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 0.063 (S_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: -485.955025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.955025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.012896 (E_RNA) where: Base-Base interactions energy: -330.227 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.104 local terms energy: -155.681132 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.058 (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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -483.358424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.358424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.417571 (E_RNA) where: Base-Base interactions energy: -336.775 where: short stacking energy: -144.734 Base-Backbone interact. energy: -0.196 local terms energy: -146.447192 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.059 (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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -446.735810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.735810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.735810 (E_RNA) where: Base-Base interactions energy: -299.838 where: short stacking energy: -139.016 Base-Backbone interact. energy: -0.742 local terms energy: -146.156600 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -442.991301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.991301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.133743 (E_RNA) where: Base-Base interactions energy: -313.201 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.162 local terms energy: -129.770103 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.142 (S_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: -427.828807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.828807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.892308 (E_RNA) where: Base-Base interactions energy: -297.905 where: short stacking energy: -147.189 Base-Backbone interact. energy: -0.179 local terms energy: -129.808795 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -393.301423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.301423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.404840 (E_RNA) where: Base-Base interactions energy: -268.913 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.206 local terms energy: -124.285655 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.103 (S_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: 15 Temperature: 1.200000 Total energy: -396.825504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.825504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.945432 (E_RNA) where: Base-Base interactions energy: -267.854 where: short stacking energy: -120.004 Base-Backbone interact. energy: -0.039 local terms energy: -129.053093 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.120 (S_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: 15 Temperature: 1.250000 Total energy: -328.069098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.069098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.069098 (E_RNA) where: Base-Base interactions energy: -215.862 where: short stacking energy: -104.011 Base-Backbone interact. energy: -0.203 local terms energy: -112.004347 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -296.491149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.491149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.678648 (E_RNA) where: Base-Base interactions energy: -192.920 where: short stacking energy: -84.239 Base-Backbone interact. energy: 0.052 local terms energy: -103.811323 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.187 (S_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: 15 Temperature: 1.350000 Total energy: -270.202370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.202370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.352950 (E_RNA) where: Base-Base interactions energy: -179.094 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.489 local terms energy: -90.770215 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.151 (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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -496.738146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.738146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.927602 (E_RNA) where: Base-Base interactions energy: -344.695 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.244 local terms energy: -151.988948 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.189 (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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -465.340443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.340443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.450321 (E_RNA) where: Base-Base interactions energy: -323.555 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.422 local terms energy: -141.473840 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.110 (S_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: 16 Temperature: 1.000000 Total energy: -471.992375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.992375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.030382 (E_RNA) where: Base-Base interactions energy: -317.876 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.118 local terms energy: -154.035608 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -476.262929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.262929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.272119 (E_RNA) where: Base-Base interactions energy: -333.701 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.254 local terms energy: -142.317418 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -404.866322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.866322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.867143 (E_RNA) where: Base-Base interactions energy: -274.750 where: short stacking energy: -116.538 Base-Backbone interact. energy: -0.752 local terms energy: -129.365029 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.001 (S_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: -406.092496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.092496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.189615 (E_RNA) where: Base-Base interactions energy: -269.503 where: short stacking energy: -124.139 Base-Backbone interact. energy: 1.683 local terms energy: -138.369071 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.201 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: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -404.502510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.502510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.761121 (E_RNA) where: Base-Base interactions energy: -265.686 where: short stacking energy: -123.897 Base-Backbone interact. energy: -1.254 local terms energy: -137.821190 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 0.259 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -327.429455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.429455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.615577 (E_RNA) where: Base-Base interactions energy: -227.577 where: short stacking energy: -103.345 Base-Backbone interact. energy: -0.216 local terms energy: -99.822690 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. 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: -317.637622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.637622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.726234 (E_RNA) where: Base-Base interactions energy: -204.376 where: short stacking energy: -93.917 Base-Backbone interact. energy: -0.196 local terms energy: -113.153307 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.089 (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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -278.607758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.607758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.638838 (E_RNA) where: Base-Base interactions energy: -172.920 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.584 local terms energy: -105.134626 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -487.891012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.891012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.914946 (E_RNA) where: Base-Base interactions energy: -340.515 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.002 local terms energy: -147.397914 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.024 (S_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: 17 Temperature: 0.950000 Total energy: -484.392846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.392846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.424166 (E_RNA) where: Base-Base interactions energy: -338.189 where: short stacking energy: -149.235 Base-Backbone interact. energy: -0.172 local terms energy: -146.063211 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.031 (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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -466.678688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.678688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.751788 (E_RNA) where: Base-Base interactions energy: -323.264 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.000 local terms energy: -143.487569 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.073 (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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -457.139438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.139438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.170276 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -144.970 Base-Backbone interact. energy: 0.110 local terms energy: -138.080875 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.031 (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: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -420.620728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.620728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.690527 (E_RNA) where: Base-Base interactions energy: -293.233 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.267 local terms energy: -127.190328 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -427.943740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.943740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.996773 (E_RNA) where: Base-Base interactions energy: -293.122 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.744 local terms energy: -134.130543 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.053 (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: 17 Temperature: 1.200000 Total energy: -402.092458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.092458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.165312 (E_RNA) where: Base-Base interactions energy: -273.103 where: short stacking energy: -126.933 Base-Backbone interact. energy: 1.264 local terms energy: -130.326387 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.073 (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: 17 Temperature: 1.250000 Total energy: -336.108854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.108854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.686562 (E_RNA) where: Base-Base interactions energy: -217.591 where: short stacking energy: -95.886 Base-Backbone interact. energy: -0.035 local terms energy: -119.061000 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.578 (S_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: 17 Temperature: 1.300000 Total energy: -329.847085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.847085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.988813 (E_RNA) where: Base-Base interactions energy: -211.064 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.062 local terms energy: -118.862694 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -271.716834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.716834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.733610 (E_RNA) where: Base-Base interactions energy: -182.245 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.587 local terms energy: -88.901639 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -9.169 Dist. restrs. and SS energy: 0.017 (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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -491.779800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.779800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.790995 (E_RNA) where: Base-Base interactions energy: -333.593 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.212 local terms energy: -157.986442 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.011 (S_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: 18 Temperature: 0.950000 Total energy: -487.794751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.794751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871642 (E_RNA) where: Base-Base interactions energy: -334.752 where: short stacking energy: -151.911 Base-Backbone interact. energy: 1.299 local terms energy: -154.418207 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.077 (S_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: 18 Temperature: 1.000000 Total energy: -468.588504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.588504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.589419 (E_RNA) where: Base-Base interactions energy: -323.065 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.001 local terms energy: -145.523194 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -472.359179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.359179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.420286 (E_RNA) where: Base-Base interactions energy: -327.205 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.043 local terms energy: -145.172412 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.061 (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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -453.959146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.959146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.977475 (E_RNA) where: Base-Base interactions energy: -312.146 where: short stacking energy: -137.650 Base-Backbone interact. energy: -1.379 local terms energy: -140.452958 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -435.484689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.484689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.596755 (E_RNA) where: Base-Base interactions energy: -296.434 where: short stacking energy: -129.782 Base-Backbone interact. energy: -1.060 local terms energy: -138.102373 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.112 (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: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -401.434207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.434207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.806964 (E_RNA) where: Base-Base interactions energy: -255.517 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.149 local terms energy: -146.141508 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -357.643417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.643417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.717539 (E_RNA) where: Base-Base interactions energy: -236.309 where: short stacking energy: -110.484 Base-Backbone interact. energy: -0.017 local terms energy: -121.391561 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.074 (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: 18 Temperature: 1.300000 Total energy: -286.849208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.849208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.025138 (E_RNA) where: Base-Base interactions energy: -191.289 where: short stacking energy: -89.629 Base-Backbone interact. energy: 0.639 local terms energy: -96.375009 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.176 (S_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: 18 Temperature: 1.350000 Total energy: -319.798638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.798638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.860456 (E_RNA) where: Base-Base interactions energy: -228.126 where: short stacking energy: -103.095 Base-Backbone interact. energy: 0.183 local terms energy: -91.917215 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -9.408 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -492.580643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.580643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.580643 (E_RNA) where: Base-Base interactions energy: -333.005 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.006 local terms energy: -159.569534 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -485.195101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.195101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.261217 (E_RNA) where: Base-Base interactions energy: -338.964 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.006 local terms energy: -146.291436 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -473.493343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.493343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.619798 (E_RNA) where: Base-Base interactions energy: -322.709 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.083 local terms energy: -150.828421 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -465.981282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.981282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.017985 (E_RNA) where: Base-Base interactions energy: -319.296 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.044 local terms energy: -146.678195 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -463.343766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.343766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.617488 (E_RNA) where: Base-Base interactions energy: -314.466 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.019 local terms energy: -149.133423 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -457.558966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.558966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.590959 (E_RNA) where: Base-Base interactions energy: -314.956 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.028 local terms energy: -142.607290 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -386.495288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.495288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.670173 (E_RNA) where: Base-Base interactions energy: -257.319 where: short stacking energy: -120.134 Base-Backbone interact. energy: -0.310 local terms energy: -129.040787 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -337.304801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.304801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.349316 (E_RNA) where: Base-Base interactions energy: -224.385 where: short stacking energy: -110.199 Base-Backbone interact. energy: 0.639 local terms energy: -113.603114 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.045 (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: 19 Temperature: 1.300000 Total energy: -286.890173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.890173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.995338 (E_RNA) where: Base-Base interactions energy: -179.392 where: short stacking energy: -77.648 Base-Backbone interact. energy: 0.205 local terms energy: -107.809107 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.105 (S_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: 19 Temperature: 1.350000 Total energy: -315.209281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.209281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.366371 (E_RNA) where: Base-Base interactions energy: -210.296 where: short stacking energy: -91.547 Base-Backbone interact. energy: -0.210 local terms energy: -104.860276 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -492.384816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.384816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.456176 (E_RNA) where: Base-Base interactions energy: -337.295 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.176 local terms energy: -154.985189 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.071 (S_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: 20 Temperature: 0.950000 Total energy: -481.749654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.749654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.108985 (E_RNA) where: Base-Base interactions energy: -334.529 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.277 local terms energy: -147.303195 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -44.891 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -476.689711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.689711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.697862 (E_RNA) where: Base-Base interactions energy: -317.116 where: short stacking energy: -151.487 Base-Backbone interact. energy: -0.385 local terms energy: -159.196234 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.008 (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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -460.397033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.397033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.414909 (E_RNA) where: Base-Base interactions energy: -322.128 where: short stacking energy: -144.068 Base-Backbone interact. energy: -1.038 local terms energy: -137.248288 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -445.598879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.598879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.859678 (E_RNA) where: Base-Base interactions energy: -308.124 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.088 local terms energy: -137.647655 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.261 (S_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: -443.483061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.483061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.539264 (E_RNA) where: Base-Base interactions energy: -305.576 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.248 local terms energy: -137.715972 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -351.069014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.069014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.146330 (E_RNA) where: Base-Base interactions energy: -240.458 where: short stacking energy: -100.881 Base-Backbone interact. energy: -0.345 local terms energy: -110.343012 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -369.415711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.415711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.593779 (E_RNA) where: Base-Base interactions energy: -252.081 where: short stacking energy: -110.791 Base-Backbone interact. energy: -0.378 local terms energy: -117.135184 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.178 (S_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: 20 Temperature: 1.300000 Total energy: -295.860179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.860179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.885472 (E_RNA) where: Base-Base interactions energy: -197.906 where: short stacking energy: -78.731 Base-Backbone interact. energy: 0.818 local terms energy: -98.797466 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -15.118 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -291.593890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.593890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.680741 (E_RNA) where: Base-Base interactions energy: -195.463 where: short stacking energy: -92.053 Base-Backbone interact. energy: 0.463 local terms energy: -96.680734 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.087 (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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -493.235500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.235500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.352110 (E_RNA) where: Base-Base interactions energy: -350.227 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.663 local terms energy: -142.461681 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.117 (S_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: 21 Temperature: 0.950000 Total energy: -484.641406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.641406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.649351 (E_RNA) where: Base-Base interactions energy: -333.589 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.008 local terms energy: -151.052556 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.008 (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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -474.268089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.268089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.445433 (E_RNA) where: Base-Base interactions energy: -322.229 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.679 local terms energy: -151.537347 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -44.675 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: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -465.332732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.332732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.387886 (E_RNA) where: Base-Base interactions energy: -321.471 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.005 local terms energy: -143.912625 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.055 (S_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: 21 Temperature: 1.100000 Total energy: -453.666616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.666616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.729484 (E_RNA) where: Base-Base interactions energy: -309.509 where: short stacking energy: -142.136 Base-Backbone interact. energy: 0.396 local terms energy: -144.616511 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.063 (S_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: -432.368675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.368675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.466433 (E_RNA) where: Base-Base interactions energy: -301.711 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.178 local terms energy: -130.577769 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -372.736009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.736009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.932508 (E_RNA) where: Base-Base interactions energy: -251.573 where: short stacking energy: -126.224 Base-Backbone interact. energy: -0.662 local terms energy: -120.697833 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.196 (S_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: 21 Temperature: 1.250000 Total energy: -340.952599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.952599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.232518 (E_RNA) where: Base-Base interactions energy: -221.118 where: short stacking energy: -103.232 Base-Backbone interact. energy: 0.107 local terms energy: -120.222358 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -343.944747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.944747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.233226 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -102.273 Base-Backbone interact. energy: -0.265 local terms energy: -99.582901 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 0.288 (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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -265.198131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.198131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.240620 (E_RNA) where: Base-Base interactions energy: -168.614 where: short stacking energy: -68.449 Base-Backbone interact. energy: -0.828 local terms energy: -95.798565 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.042 (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/AFB1-ea23997b_01 ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -488.813175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.813175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.950806 (E_RNA) where: Base-Base interactions energy: -336.991 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.713 local terms energy: -151.246694 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.138 (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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -477.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.505549 (E_RNA) where: Base-Base interactions energy: -326.731 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.219 local terms energy: -150.555627 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -477.305764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.305764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.443138 (E_RNA) where: Base-Base interactions energy: -318.062 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.003 local terms energy: -159.377616 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -471.657036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.657036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.744129 (E_RNA) where: Base-Base interactions energy: -320.735 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.575 local terms energy: -150.434147 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.087 (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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -439.455759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.455759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.530675 (E_RNA) where: Base-Base interactions energy: -306.294 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.089 local terms energy: -133.146910 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -414.039215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.039215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.039215 (E_RNA) where: Base-Base interactions energy: -292.727 where: short stacking energy: -125.886 Base-Backbone interact. energy: 0.442 local terms energy: -121.754109 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -338.308907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.308907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.361211 (E_RNA) where: Base-Base interactions energy: -224.437 where: short stacking energy: -99.940 Base-Backbone interact. energy: -0.181 local terms energy: -113.742710 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 0.052 (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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -337.953855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.953855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.134532 (E_RNA) where: Base-Base interactions energy: -220.225 where: short stacking energy: -100.631 Base-Backbone interact. energy: -0.083 local terms energy: -117.827035 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -26.009 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -301.116313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.116313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.187312 (E_RNA) where: Base-Base interactions energy: -185.273 where: short stacking energy: -88.327 Base-Backbone interact. energy: 0.724 local terms energy: -116.637475 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.071 (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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -312.254777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.254777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.470954 (E_RNA) where: Base-Base interactions energy: -203.497 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.237 local terms energy: -108.736804 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -22.710 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: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -491.706099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.706099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.718066 (E_RNA) where: Base-Base interactions energy: -339.513 where: short stacking energy: -158.473 Base-Backbone interact. energy: 1.737 local terms energy: -153.942352 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.012 (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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -489.474673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.474673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.488274 (E_RNA) where: Base-Base interactions energy: -336.856 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.016 local terms energy: -152.615843 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -473.132483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.132483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.193218 (E_RNA) where: Base-Base interactions energy: -333.157 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.002 local terms energy: -140.034559 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -463.401627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.401627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.423221 (E_RNA) where: Base-Base interactions energy: -311.572 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.288 local terms energy: -151.563605 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -472.588043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.588043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.588043 (E_RNA) where: Base-Base interactions energy: -336.108 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.085 local terms energy: -136.395264 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -389.701249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.701249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.793619 (E_RNA) where: Base-Base interactions energy: -264.971 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.618 local terms energy: -124.205067 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.092 (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: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -369.498362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.498362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.826290 (E_RNA) where: Base-Base interactions energy: -249.347 where: short stacking energy: -118.807 Base-Backbone interact. energy: -0.549 local terms energy: -119.930286 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -30.442 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -353.427986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.427986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.776048 (E_RNA) where: Base-Base interactions energy: -236.220 where: short stacking energy: -105.402 Base-Backbone interact. energy: -0.114 local terms energy: -117.441823 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.348 (S_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: -277.621961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.621961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.779455 (E_RNA) where: Base-Base interactions energy: -176.210 where: short stacking energy: -73.939 Base-Backbone interact. energy: -0.079 local terms energy: -101.491292 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.157 (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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -321.286012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.286012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.419243 (E_RNA) where: Base-Base interactions energy: -211.624 where: short stacking energy: -96.880 Base-Backbone interact. energy: -0.024 local terms energy: -109.771484 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.133 (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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -489.153665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.153665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.178068 (E_RNA) where: Base-Base interactions energy: -336.202 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.005 local terms energy: -152.971076 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -484.097034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.097034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.129786 (E_RNA) where: Base-Base interactions energy: -332.248 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.604 local terms energy: -151.278636 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -474.107714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.107714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.157573 (E_RNA) where: Base-Base interactions energy: -328.841 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.614 local terms energy: -144.702762 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.050 (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: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -458.227382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.227382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.290780 (E_RNA) where: Base-Base interactions energy: -321.840 where: short stacking energy: -140.726 Base-Backbone interact. energy: -0.642 local terms energy: -135.808013 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.063 (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: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -443.317942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.317942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.386299 (E_RNA) where: Base-Base interactions energy: -311.561 where: short stacking energy: -143.042 Base-Backbone interact. energy: -0.073 local terms energy: -131.752560 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -415.039001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.039001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.057066 (E_RNA) where: Base-Base interactions energy: -288.846 where: short stacking energy: -134.231 Base-Backbone interact. energy: -0.295 local terms energy: -125.916140 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.018 (S_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: 24 Temperature: 1.200000 Total energy: -399.344098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.344098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.344098 (E_RNA) where: Base-Base interactions energy: -277.551 where: short stacking energy: -133.390 Base-Backbone interact. energy: 0.337 local terms energy: -122.130018 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -342.414230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.414230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.433912 (E_RNA) where: Base-Base interactions energy: -225.943 where: short stacking energy: -104.279 Base-Backbone interact. energy: -0.188 local terms energy: -116.302775 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -316.056617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.056617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.272300 (E_RNA) where: Base-Base interactions energy: -200.900 where: short stacking energy: -96.162 Base-Backbone interact. energy: 0.650 local terms energy: -116.021427 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -22.436 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -264.466408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.466408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.560447 (E_RNA) where: Base-Base interactions energy: -181.809 where: short stacking energy: -79.667 Base-Backbone interact. energy: -0.578 local terms energy: -82.173606 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.094 (S_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: 25 Temperature: 0.900000 Total energy: -486.779387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.779387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.846191 (E_RNA) where: Base-Base interactions energy: -331.877 where: short stacking energy: -145.849 Base-Backbone interact. energy: -0.763 local terms energy: -154.206595 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -484.764066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.764066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.826721 (E_RNA) where: Base-Base interactions energy: -333.445 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.040 local terms energy: -151.342314 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.063 (S_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: -466.397125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.397125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456053 (E_RNA) where: Base-Base interactions energy: -317.566 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.141 local terms energy: -148.748967 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -472.804725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.804725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.180746 (E_RNA) where: Base-Base interactions energy: -329.149 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.082 local terms energy: -143.949694 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -44.910 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: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -454.158967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.158967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.196801 (E_RNA) where: Base-Base interactions energy: -315.359 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.030 local terms energy: -138.808376 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.038 (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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -415.639439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.639439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.680532 (E_RNA) where: Base-Base interactions energy: -279.777 where: short stacking energy: -130.456 Base-Backbone interact. energy: -0.333 local terms energy: -135.571213 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.041 (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: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -383.152445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.152445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.446574 (E_RNA) where: Base-Base interactions energy: -264.720 where: short stacking energy: -129.140 Base-Backbone interact. energy: -0.103 local terms energy: -118.623202 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -324.748368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.748368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.050024 (E_RNA) where: Base-Base interactions energy: -207.680 where: short stacking energy: -97.973 Base-Backbone interact. energy: -0.053 local terms energy: -117.317712 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -20.905 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: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -330.453076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.453076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.622138 (E_RNA) where: Base-Base interactions energy: -217.373 where: short stacking energy: -98.759 Base-Backbone interact. energy: -0.199 local terms energy: -113.049479 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.169 (S_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: -293.268372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.268372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.268372 (E_RNA) where: Base-Base interactions energy: -195.581 where: short stacking energy: -88.653 Base-Backbone interact. energy: -1.075 local terms energy: -96.612446 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -473.571618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.571618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.681537 (E_RNA) where: Base-Base interactions energy: -325.627 where: short stacking energy: -153.446 Base-Backbone interact. energy: -0.049 local terms energy: -148.005282 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.110 (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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -469.760295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.760295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.795601 (E_RNA) where: Base-Base interactions energy: -317.218 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.087 local terms energy: -152.491360 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.035 (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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -460.194795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.194795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.412203 (E_RNA) where: Base-Base interactions energy: -319.676 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.007 local terms energy: -140.728726 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.217 (S_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: -464.222804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.222804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.225924 (E_RNA) where: Base-Base interactions energy: -318.163 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.001 local terms energy: -146.061533 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -458.572851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.572851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.670809 (E_RNA) where: Base-Base interactions energy: -312.669 where: short stacking energy: -137.667 Base-Backbone interact. energy: -0.112 local terms energy: -145.890372 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -422.403649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.403649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.474940 (E_RNA) where: Base-Base interactions energy: -284.930 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.633 local terms energy: -136.911819 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.071 (S_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: 26 Temperature: 1.200000 Total energy: -348.193882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.193882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.298802 (E_RNA) where: Base-Base interactions energy: -235.636 where: short stacking energy: -114.088 Base-Backbone interact. energy: -0.212 local terms energy: -112.450966 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.105 (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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -321.149349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.149349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.314636 (E_RNA) where: Base-Base interactions energy: -208.428 where: short stacking energy: -95.374 Base-Backbone interact. energy: -0.872 local terms energy: -112.015105 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.165 (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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -318.646928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.646928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.658257 (E_RNA) where: Base-Base interactions energy: -213.536 where: short stacking energy: -98.120 Base-Backbone interact. energy: -0.349 local terms energy: -104.772648 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.011 (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: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -325.616615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.616615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.647950 (E_RNA) where: Base-Base interactions energy: -222.186 where: short stacking energy: -103.229 Base-Backbone interact. energy: -0.500 local terms energy: -102.961185 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.031 (S_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: 27 Temperature: 0.900000 Total energy: -482.593577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.593577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.656006 (E_RNA) where: Base-Base interactions energy: -323.370 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.192 local terms energy: -159.094272 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -482.548121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.548121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.613163 (E_RNA) where: Base-Base interactions energy: -334.155 where: short stacking energy: -148.998 Base-Backbone interact. energy: -1.239 local terms energy: -147.220101 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -46.363 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -468.046125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.046125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.286501 (E_RNA) where: Base-Base interactions energy: -318.100 where: short stacking energy: -147.665 Base-Backbone interact. energy: -0.044 local terms energy: -150.142413 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.240 (S_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: 27 Temperature: 1.050000 Total energy: -457.168829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.168829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.218216 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -141.984 Base-Backbone interact. energy: -1.062 local terms energy: -138.047004 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -434.079670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.079670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.143421 (E_RNA) where: Base-Base interactions energy: -290.690 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.011 local terms energy: -143.442430 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. 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: -414.165989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.165989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.283816 (E_RNA) where: Base-Base interactions energy: -287.056 where: short stacking energy: -141.331 Base-Backbone interact. energy: -0.043 local terms energy: -127.184356 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.118 (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: 27 Temperature: 1.200000 Total energy: -326.009001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.009001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.364502 (E_RNA) where: Base-Base interactions energy: -201.629 where: short stacking energy: -89.493 Base-Backbone interact. energy: 1.007 local terms energy: -125.742361 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -307.442022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.442022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.595660 (E_RNA) where: Base-Base interactions energy: -210.060 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.454 local terms energy: -97.081882 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.154 (S_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: 27 Temperature: 1.300000 Total energy: -320.414576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.414576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.541868 (E_RNA) where: Base-Base interactions energy: -203.036 where: short stacking energy: -99.586 Base-Backbone interact. energy: -0.719 local terms energy: -116.787015 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -310.719141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.719141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.741245 (E_RNA) where: Base-Base interactions energy: -209.257 where: short stacking energy: -93.727 Base-Backbone interact. energy: -0.330 local terms energy: -101.154197 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.022 (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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -486.385570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.385570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.385570 (E_RNA) where: Base-Base interactions energy: -332.919 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.057 local terms energy: -153.409210 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -474.605357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.605357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.652111 (E_RNA) where: Base-Base interactions energy: -324.293 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.175 local terms energy: -150.183496 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.047 (S_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: 28 Temperature: 1.000000 Total energy: -471.876650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.876650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.892916 (E_RNA) where: Base-Base interactions energy: -321.212 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.423 local terms energy: -150.258080 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -454.954102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.954102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.012461 (E_RNA) where: Base-Base interactions energy: -313.773 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.176 local terms energy: -141.063143 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 0.058 (S_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: 28 Temperature: 1.100000 Total energy: -413.467568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.467568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.618351 (E_RNA) where: Base-Base interactions energy: -281.883 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.014 local terms energy: -131.720862 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.151 (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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -411.558651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.558651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.577416 (E_RNA) where: Base-Base interactions energy: -286.052 where: short stacking energy: -134.321 Base-Backbone interact. energy: -0.342 local terms energy: -125.183942 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.019 (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: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -318.134755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.134755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.168204 (E_RNA) where: Base-Base interactions energy: -204.239 where: short stacking energy: -107.610 Base-Backbone interact. energy: -0.168 local terms energy: -113.761401 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.033 (S_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: -299.272168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.272168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.567122 (E_RNA) where: Base-Base interactions energy: -181.758 where: short stacking energy: -87.179 Base-Backbone interact. energy: -1.706 local terms energy: -116.102459 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -301.482478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.482478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.881515 (E_RNA) where: Base-Base interactions energy: -192.195 where: short stacking energy: -87.672 Base-Backbone interact. energy: 0.739 local terms energy: -110.425151 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.399 (S_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: -303.002795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.002795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.318368 (E_RNA) where: Base-Base interactions energy: -194.700 where: short stacking energy: -80.740 Base-Backbone interact. energy: -0.183 local terms energy: -108.435377 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -14.326 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: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -491.461939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.461939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.548602 (E_RNA) where: Base-Base interactions energy: -333.114 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.004 local terms energy: -158.430834 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.087 (S_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: 29 Temperature: 0.950000 Total energy: -493.720456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.720456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.720456 (E_RNA) where: Base-Base interactions energy: -333.050 where: short stacking energy: -153.847 Base-Backbone interact. energy: -1.068 local terms energy: -159.602531 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -465.264120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.264120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.436857 (E_RNA) where: Base-Base interactions energy: -317.182 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.424 local terms energy: -147.830700 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.173 (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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -461.116722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.116722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.146655 (E_RNA) where: Base-Base interactions energy: -323.967 where: short stacking energy: -149.164 Base-Backbone interact. energy: 0.032 local terms energy: -137.211103 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.030 (S_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: 29 Temperature: 1.100000 Total energy: -451.567634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.567634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.677158 (E_RNA) where: Base-Base interactions energy: -311.116 where: short stacking energy: -141.354 Base-Backbone interact. energy: 1.548 local terms energy: -142.109295 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -405.135580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.135580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.283125 (E_RNA) where: Base-Base interactions energy: -280.306 where: short stacking energy: -126.854 Base-Backbone interact. energy: -0.038 local terms energy: -124.938854 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.148 (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: 29 Temperature: 1.200000 Total energy: -331.926929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.926929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.026660 (E_RNA) where: Base-Base interactions energy: -212.136 where: short stacking energy: -99.305 Base-Backbone interact. energy: -0.183 local terms energy: -119.708341 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -25.187 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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -299.329537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.329537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.585286 (E_RNA) where: Base-Base interactions energy: -189.152 where: short stacking energy: -85.148 Base-Backbone interact. energy: -2.166 local terms energy: -108.267799 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.256 (S_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: 29 Temperature: 1.300000 Total energy: -273.953065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.953065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.133084 (E_RNA) where: Base-Base interactions energy: -169.977 where: short stacking energy: -77.264 Base-Backbone interact. energy: -0.230 local terms energy: -103.926812 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.180 (S_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: -289.073826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.073826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.130417 (E_RNA) where: Base-Base interactions energy: -185.461 where: short stacking energy: -74.525 Base-Backbone interact. energy: -1.392 local terms energy: -102.278217 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -15.212 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: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -493.652072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.652072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.652072 (E_RNA) where: Base-Base interactions energy: -344.055 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.001 local terms energy: -149.595676 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -478.768131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.768131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.811946 (E_RNA) where: Base-Base interactions energy: -333.927 where: short stacking energy: -152.446 Base-Backbone interact. energy: -1.183 local terms energy: -143.701454 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -487.356452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.356452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.356452 (E_RNA) where: Base-Base interactions energy: -330.345 where: short stacking energy: -144.306 Base-Backbone interact. energy: -0.002 local terms energy: -157.009625 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -456.721256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.721256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.803851 (E_RNA) where: Base-Base interactions energy: -315.100 where: short stacking energy: -145.858 Base-Backbone interact. energy: 0.499 local terms energy: -142.202731 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.083 (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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -446.024861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.024861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.079289 (E_RNA) where: Base-Base interactions energy: -308.971 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.618 local terms energy: -136.490222 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -441.683916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.683916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.881247 (E_RNA) where: Base-Base interactions energy: -297.790 where: short stacking energy: -135.787 Base-Backbone interact. energy: 0.716 local terms energy: -144.807769 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -324.001227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.001227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.086886 (E_RNA) where: Base-Base interactions energy: -214.588 where: short stacking energy: -101.314 Base-Backbone interact. energy: -0.461 local terms energy: -109.037412 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -329.390653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.390653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.471817 (E_RNA) where: Base-Base interactions energy: -227.057 where: short stacking energy: -96.215 Base-Backbone interact. energy: -0.202 local terms energy: -102.213016 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.081 (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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -296.204614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.204614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.269016 (E_RNA) where: Base-Base interactions energy: -194.470 where: short stacking energy: -86.320 Base-Backbone interact. energy: -1.022 local terms energy: -100.776569 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 0.064 (S_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: 30 Temperature: 1.350000 Total energy: -288.883258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.883258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.956657 (E_RNA) where: Base-Base interactions energy: -168.099 where: short stacking energy: -71.740 Base-Backbone interact. energy: -0.405 local terms energy: -120.452140 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -499.725871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.725871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.809354 (E_RNA) where: Base-Base interactions energy: -339.372 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.001 local terms energy: -160.437214 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.083 (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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -485.444574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.444574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.537883 (E_RNA) where: Base-Base interactions energy: -333.590 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.000 local terms energy: -151.947191 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.093 (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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -473.040391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.040391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.102545 (E_RNA) where: Base-Base interactions energy: -322.234 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.074 local terms energy: -150.794797 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -467.896702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.896702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.947443 (E_RNA) where: Base-Base interactions energy: -327.597 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.077 local terms energy: -140.273139 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.051 (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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -466.772810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.772810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.818363 (E_RNA) where: Base-Base interactions energy: -311.728 where: short stacking energy: -149.119 Base-Backbone interact. energy: -0.117 local terms energy: -154.973650 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.046 (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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -462.440699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.440699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.495765 (E_RNA) where: Base-Base interactions energy: -324.343 where: short stacking energy: -148.331 Base-Backbone interact. energy: -0.196 local terms energy: -137.956556 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. 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: -334.472727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.472727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.667354 (E_RNA) where: Base-Base interactions energy: -222.603 where: short stacking energy: -106.434 Base-Backbone interact. energy: -0.389 local terms energy: -111.676144 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -25.368 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -309.491635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.491635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.635881 (E_RNA) where: Base-Base interactions energy: -196.262 where: short stacking energy: -93.644 Base-Backbone interact. energy: -0.273 local terms energy: -113.100890 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.144 (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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -332.291050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.291050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.575790 (E_RNA) where: Base-Base interactions energy: -220.034 where: short stacking energy: -97.928 Base-Backbone interact. energy: -0.258 local terms energy: -112.283634 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.285 (S_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: 31 Temperature: 1.350000 Total energy: -300.604302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.604302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.910679 (E_RNA) where: Base-Base interactions energy: -201.385 where: short stacking energy: -89.232 Base-Backbone interact. energy: -0.393 local terms energy: -99.132635 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.306 (S_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: 32 Temperature: 0.900000 Total energy: -483.844555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.844555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.275002 (E_RNA) where: Base-Base interactions energy: -326.151 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.283 local terms energy: -157.840668 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -45.462 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -479.588207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.588207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.595166 (E_RNA) where: Base-Base interactions energy: -334.358 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.003 local terms energy: -145.234318 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -475.128973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.128973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.192209 (E_RNA) where: Base-Base interactions energy: -323.766 where: short stacking energy: -142.850 Base-Backbone interact. energy: -0.031 local terms energy: -151.395271 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. 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: -465.439838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.439838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.599175 (E_RNA) where: Base-Base interactions energy: -311.902 where: short stacking energy: -142.362 Base-Backbone interact. energy: -0.688 local terms energy: -153.009206 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -464.910528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.910528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.226109 (E_RNA) where: Base-Base interactions energy: -321.062 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.218 local terms energy: -143.946154 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -44.644 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -417.315781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.315781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.332319 (E_RNA) where: Base-Base interactions energy: -280.958 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.145 local terms energy: -136.229652 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -344.956160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.956160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.055413 (E_RNA) where: Base-Base interactions energy: -232.682 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.155 local terms energy: -112.218931 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -300.100158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.100158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.313471 (E_RNA) where: Base-Base interactions energy: -184.318 where: short stacking energy: -83.324 Base-Backbone interact. energy: -0.282 local terms energy: -115.712557 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -22.795 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: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -290.895993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.895993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.952137 (E_RNA) where: Base-Base interactions energy: -204.940 where: short stacking energy: -86.091 Base-Backbone interact. energy: 0.034 local terms energy: -86.046121 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -297.685234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.685234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.394038 (E_RNA) where: Base-Base interactions energy: -195.165 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.564 local terms energy: -102.665431 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -23.182 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: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -492.096125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.096125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.096125 (E_RNA) where: Base-Base interactions energy: -341.247 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.003 local terms energy: -150.845847 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -483.752055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.752055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.803898 (E_RNA) where: Base-Base interactions energy: -325.807 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.341 local terms energy: -157.655847 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.052 (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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -466.866186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.866186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.124063 (E_RNA) where: Base-Base interactions energy: -325.832 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.069 local terms energy: -141.222307 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -45.500 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -463.494558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.494558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.537247 (E_RNA) where: Base-Base interactions energy: -315.172 where: short stacking energy: -143.341 Base-Backbone interact. energy: -0.102 local terms energy: -148.263118 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. 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: -462.961808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.961808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.063669 (E_RNA) where: Base-Base interactions energy: -315.275 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.027 local terms energy: -147.761335 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.102 (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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -445.457535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.457535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.474511 (E_RNA) where: Base-Base interactions energy: -304.226 where: short stacking energy: -131.056 Base-Backbone interact. energy: -0.905 local terms energy: -140.342885 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -343.330565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.330565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.500989 (E_RNA) where: Base-Base interactions energy: -223.233 where: short stacking energy: -101.384 Base-Backbone interact. energy: -0.379 local terms energy: -119.888922 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.170 (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: 33 Temperature: 1.250000 Total energy: -286.765264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.765264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.867919 (E_RNA) where: Base-Base interactions energy: -189.502 where: short stacking energy: -91.899 Base-Backbone interact. energy: -0.129 local terms energy: -97.236350 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 0.103 (S_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: 33 Temperature: 1.300000 Total energy: -272.083876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.083876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.187509 (E_RNA) where: Base-Base interactions energy: -171.521 where: short stacking energy: -80.170 Base-Backbone interact. energy: 0.799 local terms energy: -101.465043 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -311.713235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.713235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.715347 (E_RNA) where: Base-Base interactions energy: -211.686 where: short stacking energy: -89.575 Base-Backbone interact. energy: -0.779 local terms energy: -99.250817 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.002 (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: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -493.049429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.049429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.049429 (E_RNA) where: Base-Base interactions energy: -343.014 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.034 local terms energy: -150.001281 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -484.083518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.083518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.103237 (E_RNA) where: Base-Base interactions energy: -324.479 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.844 local terms energy: -158.780809 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -475.213301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.213301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.281747 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.079 local terms energy: -146.343651 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.068 (S_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: 34 Temperature: 1.050000 Total energy: -476.203878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.203878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.265667 (E_RNA) where: Base-Base interactions energy: -338.510 where: short stacking energy: -158.033 Base-Backbone interact. energy: 0.143 local terms energy: -137.898111 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.062 (S_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: 34 Temperature: 1.100000 Total energy: -436.269214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.269214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.343723 (E_RNA) where: Base-Base interactions energy: -305.243 where: short stacking energy: -129.479 Base-Backbone interact. energy: -0.112 local terms energy: -130.988592 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.075 (S_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: -422.018764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.018764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.024864 (E_RNA) where: Base-Base interactions energy: -284.594 where: short stacking energy: -132.992 Base-Backbone interact. energy: -0.112 local terms energy: -137.319264 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -326.004733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.004733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.086082 (E_RNA) where: Base-Base interactions energy: -217.604 where: short stacking energy: -103.659 Base-Backbone interact. energy: -0.226 local terms energy: -108.255561 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.081 (S_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: 34 Temperature: 1.250000 Total energy: -296.872899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.872899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.180220 (E_RNA) where: Base-Base interactions energy: -185.433 where: short stacking energy: -81.832 Base-Backbone interact. energy: -0.742 local terms energy: -111.005075 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -339.483290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.483290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.641036 (E_RNA) where: Base-Base interactions energy: -228.653 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.535 local terms energy: -110.453076 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.158 (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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -278.845908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.845908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.094764 (E_RNA) where: Base-Base interactions energy: -168.546 where: short stacking energy: -65.841 Base-Backbone interact. energy: -1.204 local terms energy: -109.344993 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -15.833 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: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -493.577035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.577035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.577035 (E_RNA) where: Base-Base interactions energy: -343.264 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.007 local terms energy: -150.305404 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -493.767483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.767483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.806530 (E_RNA) where: Base-Base interactions energy: -342.259 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.074 local terms energy: -151.473141 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -462.689447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.689447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.699576 (E_RNA) where: Base-Base interactions energy: -323.374 where: short stacking energy: -144.808 Base-Backbone interact. energy: 2.763 local terms energy: -142.088431 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.010 (S_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: 35 Temperature: 1.050000 Total energy: -465.681875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.681875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.730588 (E_RNA) where: Base-Base interactions energy: -324.611 where: short stacking energy: -147.396 Base-Backbone interact. energy: 0.183 local terms energy: -141.302161 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.049 (S_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: 35 Temperature: 1.100000 Total energy: -453.551820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.551820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.574534 (E_RNA) where: Base-Base interactions energy: -309.183 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.223 local terms energy: -144.168603 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.023 (S_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: -441.457308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.457308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.644438 (E_RNA) where: Base-Base interactions energy: -305.641 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.003 local terms energy: -136.000059 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -341.143149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.143149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.173983 (E_RNA) where: Base-Base interactions energy: -218.178 where: short stacking energy: -106.058 Base-Backbone interact. energy: -0.222 local terms energy: -122.773872 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.031 (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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -336.948411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.948411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.986743 (E_RNA) where: Base-Base interactions energy: -230.893 where: short stacking energy: -100.747 Base-Backbone interact. energy: 0.323 local terms energy: -106.417032 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.038 (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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -316.938770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.938770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.938770 (E_RNA) where: Base-Base interactions energy: -197.363 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.392 local terms energy: -119.183292 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -286.219640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.219640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.560626 (E_RNA) where: Base-Base interactions energy: -173.604 where: short stacking energy: -75.788 Base-Backbone interact. energy: -0.691 local terms energy: -112.265787 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.341 (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: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -497.619555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.619555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.660897 (E_RNA) where: Base-Base interactions energy: -341.503 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.041 local terms energy: -156.116461 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.041 (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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -478.592830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.592830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.887771 (E_RNA) where: Base-Base interactions energy: -320.844 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.349 local terms energy: -157.694051 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.295 (S_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: 36 Temperature: 1.000000 Total energy: -466.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.102605 (E_RNA) where: Base-Base interactions energy: -317.903 where: short stacking energy: -138.748 Base-Backbone interact. energy: 1.131 local terms energy: -149.330283 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.022 (S_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: -466.745243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.745243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.811122 (E_RNA) where: Base-Base interactions energy: -317.435 where: short stacking energy: -149.310 Base-Backbone interact. energy: 0.132 local terms energy: -149.507774 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.066 (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: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -458.895060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.895060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.975575 (E_RNA) where: Base-Base interactions energy: -316.976 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.515 local terms energy: -141.484451 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.081 (S_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: -404.718938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.718938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.963213 (E_RNA) where: Base-Base interactions energy: -277.974 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.275 local terms energy: -126.714631 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -353.850823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.850823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.945013 (E_RNA) where: Base-Base interactions energy: -234.773 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.281 local terms energy: -118.890739 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. 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: -277.647039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.647039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.698244 (E_RNA) where: Base-Base interactions energy: -182.962 where: short stacking energy: -87.197 Base-Backbone interact. energy: -0.002 local terms energy: -94.734110 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -13.593 Dist. restrs. and SS energy: 0.051 (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: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -302.373220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.373220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.421010 (E_RNA) where: Base-Base interactions energy: -203.128 where: short stacking energy: -98.204 Base-Backbone interact. energy: -0.691 local terms energy: -98.601379 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.048 (S_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: 36 Temperature: 1.350000 Total energy: -280.743979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.743979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.779286 (E_RNA) where: Base-Base interactions energy: -181.700 where: short stacking energy: -80.313 Base-Backbone interact. energy: -0.863 local terms energy: -98.215761 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.035 (S_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: 37 Temperature: 0.900000 Total energy: -494.572779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.572779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.572779 (E_RNA) where: Base-Base interactions energy: -338.866 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.090 local terms energy: -155.616873 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -483.873629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.873629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.037218 (E_RNA) where: Base-Base interactions energy: -331.708 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.001 local terms energy: -152.328113 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 0.164 (S_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: 37 Temperature: 1.000000 Total energy: -471.942445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.942445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.963924 (E_RNA) where: Base-Base interactions energy: -332.952 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.318 local terms energy: -138.693481 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.021 (S_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: 37 Temperature: 1.050000 Total energy: -459.443479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.443479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.515146 (E_RNA) where: Base-Base interactions energy: -320.533 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.258 local terms energy: -138.724139 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.072 (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: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -458.722022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.722022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788464 (E_RNA) where: Base-Base interactions energy: -323.672 where: short stacking energy: -147.483 Base-Backbone interact. energy: -0.009 local terms energy: -135.107483 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -395.153999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.153999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.196059 (E_RNA) where: Base-Base interactions energy: -277.284 where: short stacking energy: -127.667 Base-Backbone interact. energy: -0.268 local terms energy: -117.643483 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -328.986196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.986196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.183170 (E_RNA) where: Base-Base interactions energy: -227.118 where: short stacking energy: -95.235 Base-Backbone interact. energy: 3.367 local terms energy: -105.432995 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -322.750999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.750999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.869622 (E_RNA) where: Base-Base interactions energy: -206.756 where: short stacking energy: -83.116 Base-Backbone interact. energy: -0.165 local terms energy: -115.948817 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -282.848905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.848905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.944662 (E_RNA) where: Base-Base interactions energy: -181.621 where: short stacking energy: -87.246 Base-Backbone interact. energy: -0.089 local terms energy: -101.234301 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.096 (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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -270.362119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.362119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.521747 (E_RNA) where: Base-Base interactions energy: -172.640 where: short stacking energy: -81.012 Base-Backbone interact. energy: -0.830 local terms energy: -97.052172 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.160 (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: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -496.466367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.466367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587318 (E_RNA) where: Base-Base interactions energy: -340.094 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.564 local terms energy: -155.929970 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.121 (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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -479.913918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.913918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.922940 (E_RNA) where: Base-Base interactions energy: -331.872 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.067 local terms energy: -147.983603 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.009 (S_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: 38 Temperature: 1.000000 Total energy: -473.368559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.368559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.420256 (E_RNA) where: Base-Base interactions energy: -323.463 where: short stacking energy: -143.308 Base-Backbone interact. energy: -0.626 local terms energy: -149.331371 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -478.557355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.557355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.585966 (E_RNA) where: Base-Base interactions energy: -330.969 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.048 local terms energy: -147.569357 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.029 (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: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -463.886326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.886326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.932171 (E_RNA) where: Base-Base interactions energy: -322.042 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.351 local terms energy: -141.538847 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.046 (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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -408.567191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.567191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.609019 (E_RNA) where: Base-Base interactions energy: -276.780 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.059 local terms energy: -131.770319 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -320.516143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.516143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.728172 (E_RNA) where: Base-Base interactions energy: -212.617 where: short stacking energy: -101.526 Base-Backbone interact. energy: -0.917 local terms energy: -107.194808 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -323.851467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.851467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.074356 (E_RNA) where: Base-Base interactions energy: -208.708 where: short stacking energy: -104.803 Base-Backbone interact. energy: 0.809 local terms energy: -116.175558 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -283.981639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.981639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.079578 (E_RNA) where: Base-Base interactions energy: -191.741 where: short stacking energy: -82.694 Base-Backbone interact. energy: -0.195 local terms energy: -92.144555 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.098 (S_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: 38 Temperature: 1.350000 Total energy: -273.370304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.370304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.429322 (E_RNA) where: Base-Base interactions energy: -175.201 where: short stacking energy: -84.799 Base-Backbone interact. energy: -0.244 local terms energy: -97.984754 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.059 (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: 39 Temperature: 0.900000 Total energy: -489.665904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.723712 (E_RNA) where: Base-Base interactions energy: -329.286 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.619 local terms energy: -159.818086 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.058 (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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -477.739051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.739051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.791099 (E_RNA) where: Base-Base interactions energy: -328.270 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.470 local terms energy: -149.050587 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.052 (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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -474.674399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.674399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.819281 (E_RNA) where: Base-Base interactions energy: -333.626 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.418 local terms energy: -140.775561 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -455.562036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.562036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.618643 (E_RNA) where: Base-Base interactions energy: -318.083 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.298 local terms energy: -137.237590 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -44.484 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: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -453.283852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.283852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.417484 (E_RNA) where: Base-Base interactions energy: -315.840 where: short stacking energy: -145.199 Base-Backbone interact. energy: -1.810 local terms energy: -135.767396 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.134 (S_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: -434.097083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.097083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.295172 (E_RNA) where: Base-Base interactions energy: -297.313 where: short stacking energy: -129.005 Base-Backbone interact. energy: 2.216 local terms energy: -139.198279 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.198 (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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -330.267863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.267863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.297753 (E_RNA) where: Base-Base interactions energy: -217.729 where: short stacking energy: -104.821 Base-Backbone interact. energy: -0.200 local terms energy: -112.368619 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.030 (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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -295.689424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.689424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.689424 (E_RNA) where: Base-Base interactions energy: -181.245 where: short stacking energy: -84.976 Base-Backbone interact. energy: -0.252 local terms energy: -114.191871 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -299.007322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.007322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.065622 (E_RNA) where: Base-Base interactions energy: -189.996 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.025 local terms energy: -109.043844 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.058 (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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -271.785270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.785270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.000185 (E_RNA) where: Base-Base interactions energy: -182.107 where: short stacking energy: -85.919 Base-Backbone interact. energy: 6.048 local terms energy: -95.940800 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -16.903 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: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -484.013800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.013800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.064534 (E_RNA) where: Base-Base interactions energy: -335.400 where: short stacking energy: -150.441 Base-Backbone interact. energy: -0.096 local terms energy: -148.568585 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.051 (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: 40 Temperature: 0.950000 Total energy: -486.795887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.795887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.831714 (E_RNA) where: Base-Base interactions energy: -330.061 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.026 local terms energy: -156.744946 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.036 (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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -475.360334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.360334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.388916 (E_RNA) where: Base-Base interactions energy: -320.124 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.334 local terms energy: -154.930412 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -451.451163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.451163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.538082 (E_RNA) where: Base-Base interactions energy: -313.399 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.124 local terms energy: -138.015228 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.087 (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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -459.561575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.561575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.593435 (E_RNA) where: Base-Base interactions energy: -317.393 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.719 local terms energy: -141.481376 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.032 (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: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -445.808355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.808355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.035334 (E_RNA) where: Base-Base interactions energy: -301.550 where: short stacking energy: -129.760 Base-Backbone interact. energy: -0.014 local terms energy: -144.471184 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.227 (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: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -338.993580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.993580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.060715 (E_RNA) where: Base-Base interactions energy: -228.736 where: short stacking energy: -111.804 Base-Backbone interact. energy: -0.101 local terms energy: -110.223195 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -312.838549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.838549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.964845 (E_RNA) where: Base-Base interactions energy: -203.054 where: short stacking energy: -92.852 Base-Backbone interact. energy: -1.277 local terms energy: -108.633947 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.126 (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: 40 Temperature: 1.300000 Total energy: -291.101052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.101052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.456507 (E_RNA) where: Base-Base interactions energy: -190.454 where: short stacking energy: -90.274 Base-Backbone interact. energy: -0.375 local terms energy: -100.627073 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -334.845475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.845475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.026945 (E_RNA) where: Base-Base interactions energy: -221.519 where: short stacking energy: -101.423 Base-Backbone interact. energy: 2.722 local terms energy: -116.230322 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -25.890 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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -487.408951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.408951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.432727 (E_RNA) where: Base-Base interactions energy: -331.921 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.177 local terms energy: -155.334947 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.024 (S_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: 41 Temperature: 0.950000 Total energy: -491.900658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.900658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.102784 (E_RNA) where: Base-Base interactions energy: -333.465 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.536 local terms energy: -158.102392 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -462.478840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.478840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.627056 (E_RNA) where: Base-Base interactions energy: -324.122 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.211 local terms energy: -138.293494 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.148 (S_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: -464.432286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.432286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.486287 (E_RNA) where: Base-Base interactions energy: -312.359 where: short stacking energy: -146.627 Base-Backbone interact. energy: -0.595 local terms energy: -151.532777 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -424.163993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.163993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.313711 (E_RNA) where: Base-Base interactions energy: -289.009 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.703 local terms energy: -134.601739 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.150 (S_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: -385.896633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.896633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.896633 (E_RNA) where: Base-Base interactions energy: -256.550 where: short stacking energy: -120.325 Base-Backbone interact. energy: -0.220 local terms energy: -129.126495 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -350.156525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.156525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.271530 (E_RNA) where: Base-Base interactions energy: -222.396 where: short stacking energy: -108.266 Base-Backbone interact. energy: -0.097 local terms energy: -127.779182 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. 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: -329.562236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.562236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.570479 (E_RNA) where: Base-Base interactions energy: -224.071 where: short stacking energy: -102.931 Base-Backbone interact. energy: -0.243 local terms energy: -105.256086 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.008 (S_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: 41 Temperature: 1.300000 Total energy: -278.914561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.914561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.035602 (E_RNA) where: Base-Base interactions energy: -168.089 where: short stacking energy: -69.302 Base-Backbone interact. energy: -1.451 local terms energy: -109.495661 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -331.050439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.050439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.265201 (E_RNA) where: Base-Base interactions energy: -226.902 where: short stacking energy: -105.182 Base-Backbone interact. energy: -0.059 local terms energy: -104.304365 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -15.623 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: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -487.709876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.709876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.713264 (E_RNA) where: Base-Base interactions energy: -333.553 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.002 local terms energy: -154.158013 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.003 (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: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -468.274117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.274117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.316648 (E_RNA) where: Base-Base interactions energy: -328.737 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.482 local terms energy: -139.097672 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.043 (S_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: -476.259110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.259110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.259110 (E_RNA) where: Base-Base interactions energy: -333.932 where: short stacking energy: -152.592 Base-Backbone interact. energy: -1.035 local terms energy: -141.292391 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -451.868267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.868267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.873076 (E_RNA) where: Base-Base interactions energy: -305.902 where: short stacking energy: -136.845 Base-Backbone interact. energy: -0.894 local terms energy: -145.076319 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -418.644776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.644776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.789589 (E_RNA) where: Base-Base interactions energy: -290.061 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.223 local terms energy: -128.506271 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.145 (S_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: 42 Temperature: 1.150000 Total energy: -386.222687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.222687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.355583 (E_RNA) where: Base-Base interactions energy: -255.348 where: short stacking energy: -117.990 Base-Backbone interact. energy: -0.842 local terms energy: -130.165645 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.133 (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: 42 Temperature: 1.200000 Total energy: -384.991008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.991008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.082397 (E_RNA) where: Base-Base interactions energy: -273.067 where: short stacking energy: -119.924 Base-Backbone interact. energy: 1.319 local terms energy: -113.334410 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. 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: -320.537873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.537873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.707618 (E_RNA) where: Base-Base interactions energy: -226.228 where: short stacking energy: -99.472 Base-Backbone interact. energy: -0.476 local terms energy: -94.003038 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -346.477518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.477518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.629168 (E_RNA) where: Base-Base interactions energy: -231.105 where: short stacking energy: -100.998 Base-Backbone interact. energy: -0.228 local terms energy: -115.295795 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.152 (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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -277.531858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.531858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.699240 (E_RNA) where: Base-Base interactions energy: -170.522 where: short stacking energy: -78.090 Base-Backbone interact. energy: -0.710 local terms energy: -106.467968 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.167 (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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -480.574742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.574742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.828270 (E_RNA) where: Base-Base interactions energy: -326.274 where: short stacking energy: -147.188 Base-Backbone interact. energy: -0.101 local terms energy: -154.453734 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.254 (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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -484.397158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.397158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.471998 (E_RNA) where: Base-Base interactions energy: -332.018 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.055 local terms energy: -152.399365 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -475.996234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.996234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.999360 (E_RNA) where: Base-Base interactions energy: -328.897 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.022 local terms energy: -147.080511 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.003 (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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -457.809780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.809780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.877597 (E_RNA) where: Base-Base interactions energy: -324.954 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.412 local terms energy: -132.511215 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -407.754025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.754025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.754025 (E_RNA) where: Base-Base interactions energy: -273.758 where: short stacking energy: -127.735 Base-Backbone interact. energy: -0.284 local terms energy: -133.711644 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -409.097235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.097235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.178623 (E_RNA) where: Base-Base interactions energy: -277.397 where: short stacking energy: -131.337 Base-Backbone interact. energy: -1.189 local terms energy: -130.592821 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. 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: -378.220628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.220628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.322345 (E_RNA) where: Base-Base interactions energy: -268.032 where: short stacking energy: -115.987 Base-Backbone interact. energy: -0.522 local terms energy: -109.768166 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.102 (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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -354.977707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.977707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.982942 (E_RNA) where: Base-Base interactions energy: -226.103 where: short stacking energy: -102.180 Base-Backbone interact. energy: -0.095 local terms energy: -128.784548 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -306.700215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.700215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.741261 (E_RNA) where: Base-Base interactions energy: -200.385 where: short stacking energy: -78.929 Base-Backbone interact. energy: 0.154 local terms energy: -106.509878 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.041 (S_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: 43 Temperature: 1.350000 Total energy: -280.899907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.899907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.118657 (E_RNA) where: Base-Base interactions energy: -179.053 where: short stacking energy: -83.845 Base-Backbone interact. energy: -0.087 local terms energy: -101.979311 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.219 (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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -492.479562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.652764 (E_RNA) where: Base-Base interactions energy: -335.348 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.006 local terms energy: -157.299187 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.173 (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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -485.672963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.672963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.760403 (E_RNA) where: Base-Base interactions energy: -328.939 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.189 local terms energy: -156.632324 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.087 (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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -478.101861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.101861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.101861 (E_RNA) where: Base-Base interactions energy: -327.868 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.084 local terms energy: -150.150293 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -474.456061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.456061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.566010 (E_RNA) where: Base-Base interactions energy: -328.296 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.293 local terms energy: -145.976623 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -404.862305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.862305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.985794 (E_RNA) where: Base-Base interactions energy: -273.331 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.888 local terms energy: -130.766758 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.123 (S_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: 44 Temperature: 1.150000 Total energy: -401.494735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.494735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.639150 (E_RNA) where: Base-Base interactions energy: -269.692 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.163 local terms energy: -131.784756 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.144 (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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -371.186320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.186320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.190058 (E_RNA) where: Base-Base interactions energy: -256.301 where: short stacking energy: -118.886 Base-Backbone interact. energy: -1.436 local terms energy: -113.452988 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.004 (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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -365.932910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.932910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.275004 (E_RNA) where: Base-Base interactions energy: -240.973 where: short stacking energy: -105.165 Base-Backbone interact. energy: 0.533 local terms energy: -125.835072 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.342 (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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -315.980503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.980503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.145537 (E_RNA) where: Base-Base interactions energy: -214.050 where: short stacking energy: -96.423 Base-Backbone interact. energy: 1.240 local terms energy: -103.335198 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.165 (S_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: 44 Temperature: 1.350000 Total energy: -283.178444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.178444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.365196 (E_RNA) where: Base-Base interactions energy: -180.548 where: short stacking energy: -88.298 Base-Backbone interact. energy: -0.603 local terms energy: -102.213607 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -493.777609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.777609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.843275 (E_RNA) where: Base-Base interactions energy: -337.271 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.064 local terms energy: -156.508134 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -489.203794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.203794 (E_RNA) where: Base-Base interactions energy: -341.827 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.008 local terms energy: -147.368035 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -473.784025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.784025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.899157 (E_RNA) where: Base-Base interactions energy: -326.987 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.090 local terms energy: -146.822414 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.115 (S_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: 45 Temperature: 1.050000 Total energy: -479.625942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.625942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.625942 (E_RNA) where: Base-Base interactions energy: -320.788 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.162 local terms energy: -158.676035 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -412.101229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.101229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.202299 (E_RNA) where: Base-Base interactions energy: -281.650 where: short stacking energy: -127.638 Base-Backbone interact. energy: -0.085 local terms energy: -130.467353 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.101 (S_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: 45 Temperature: 1.150000 Total energy: -412.002084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.002084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.002084 (E_RNA) where: Base-Base interactions energy: -282.857 where: short stacking energy: -124.226 Base-Backbone interact. energy: -0.236 local terms energy: -128.909418 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -326.844526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.844526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.881511 (E_RNA) where: Base-Base interactions energy: -212.570 where: short stacking energy: -99.393 Base-Backbone interact. energy: -0.558 local terms energy: -113.753758 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.037 (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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -356.338109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.338109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.521062 (E_RNA) where: Base-Base interactions energy: -237.959 where: short stacking energy: -106.310 Base-Backbone interact. energy: 1.251 local terms energy: -119.813220 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.183 (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: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -324.062924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.062924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.236838 (E_RNA) where: Base-Base interactions energy: -211.547 where: short stacking energy: -101.670 Base-Backbone interact. energy: -0.045 local terms energy: -112.645308 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -28.018 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: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -260.816115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.816115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.849591 (E_RNA) where: Base-Base interactions energy: -158.547 where: short stacking energy: -65.377 Base-Backbone interact. energy: -0.111 local terms energy: -102.191014 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 0.033 (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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -489.813417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.813417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.016345 (E_RNA) where: Base-Base interactions energy: -337.467 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.044 local terms energy: -152.504654 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -488.325709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.325709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.329086 (E_RNA) where: Base-Base interactions energy: -335.791 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.760 local terms energy: -151.778554 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.003 (S_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: 46 Temperature: 1.000000 Total energy: -480.337459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.337459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.423366 (E_RNA) where: Base-Base interactions energy: -332.227 where: short stacking energy: -151.552 Base-Backbone interact. energy: -0.002 local terms energy: -148.194112 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -455.595349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.595349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.676423 (E_RNA) where: Base-Base interactions energy: -320.747 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.167 local terms energy: -134.762531 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -432.504400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.504400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.520823 (E_RNA) where: Base-Base interactions energy: -303.729 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.344 local terms energy: -128.447896 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.016 (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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -400.500127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.500127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.532294 (E_RNA) where: Base-Base interactions energy: -262.855 where: short stacking energy: -123.477 Base-Backbone interact. energy: -0.165 local terms energy: -137.512458 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -321.888817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.888817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.025517 (E_RNA) where: Base-Base interactions energy: -217.247 where: short stacking energy: -98.862 Base-Backbone interact. energy: 1.210 local terms energy: -105.988598 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.137 (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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -322.664513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.664513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.794764 (E_RNA) where: Base-Base interactions energy: -216.416 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.233 local terms energy: -106.144958 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 0.130 (S_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: 46 Temperature: 1.300000 Total energy: -280.053751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.053751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.100925 (E_RNA) where: Base-Base interactions energy: -175.817 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.380 local terms energy: -103.904259 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.047 (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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -299.286486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.286486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.547268 (E_RNA) where: Base-Base interactions energy: -191.674 where: short stacking energy: -86.913 Base-Backbone interact. energy: -0.511 local terms energy: -107.362145 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.261 (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: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -488.687200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.687200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.777692 (E_RNA) where: Base-Base interactions energy: -336.767 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.042 local terms energy: -151.968862 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.090 (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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -485.745675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.745675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.752311 (E_RNA) where: Base-Base interactions energy: -327.306 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.261 local terms energy: -158.185663 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.007 (S_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: 47 Temperature: 1.000000 Total energy: -478.374685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.374685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.413813 (E_RNA) where: Base-Base interactions energy: -327.442 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.367 local terms energy: -150.604480 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -474.601718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.601718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.613800 (E_RNA) where: Base-Base interactions energy: -330.819 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.246 local terms energy: -143.549057 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -426.943074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.943074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.987116 (E_RNA) where: Base-Base interactions energy: -297.930 where: short stacking energy: -136.072 Base-Backbone interact. energy: -0.151 local terms energy: -128.906958 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.044 (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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -406.850848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.850848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.916298 (E_RNA) where: Base-Base interactions energy: -279.455 where: short stacking energy: -131.777 Base-Backbone interact. energy: -0.694 local terms energy: -126.768120 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -35.807 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: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -347.938931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.938931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.268967 (E_RNA) where: Base-Base interactions energy: -220.233 where: short stacking energy: -109.713 Base-Backbone interact. energy: -0.445 local terms energy: -127.591496 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.330 (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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -302.043812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.043812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.060956 (E_RNA) where: Base-Base interactions energy: -192.655 where: short stacking energy: -82.846 Base-Backbone interact. energy: -0.346 local terms energy: -109.059995 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -308.331995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.331995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.613074 (E_RNA) where: Base-Base interactions energy: -194.884 where: short stacking energy: -88.957 Base-Backbone interact. energy: -0.383 local terms energy: -113.346588 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -304.143794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.143794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.176794 (E_RNA) where: Base-Base interactions energy: -210.651 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.306 local terms energy: -93.220116 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.033 (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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -490.506368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.506368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.658202 (E_RNA) where: Base-Base interactions energy: -337.823 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.136 local terms energy: -152.699887 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.152 (S_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: -486.586803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.586803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.619535 (E_RNA) where: Base-Base interactions energy: -328.973 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.181 local terms energy: -157.465569 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.033 (S_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: 48 Temperature: 1.000000 Total energy: -474.869773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.869773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.039283 (E_RNA) where: Base-Base interactions energy: -329.423 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.273 local terms energy: -145.343144 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.170 (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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -456.709016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.709016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.709974 (E_RNA) where: Base-Base interactions energy: -311.144 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.159 local terms energy: -145.406913 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.001 (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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -408.297281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.297281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.297281 (E_RNA) where: Base-Base interactions energy: -292.283 where: short stacking energy: -138.600 Base-Backbone interact. energy: 0.052 local terms energy: -116.066535 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -396.607594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.607594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.611406 (E_RNA) where: Base-Base interactions energy: -270.695 where: short stacking energy: -122.657 Base-Backbone interact. energy: -0.031 local terms energy: -125.885668 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.004 (S_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: 48 Temperature: 1.200000 Total energy: -336.571735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.571735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.571735 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -111.094 Base-Backbone interact. energy: -0.831 local terms energy: -117.560675 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -351.091202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.091202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.419119 (E_RNA) where: Base-Base interactions energy: -230.248 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.908 local terms energy: -120.263930 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -27.433 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -333.874404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.874404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.093038 (E_RNA) where: Base-Base interactions energy: -229.111 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.309 local terms energy: -104.672578 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.219 (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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -276.479899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.479899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.519961 (E_RNA) where: Base-Base interactions energy: -184.322 where: short stacking energy: -80.418 Base-Backbone interact. energy: -0.586 local terms energy: -91.611779 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.040 (S_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: 49 Temperature: 0.900000 Total energy: -491.912265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.912265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.027253 (E_RNA) where: Base-Base interactions energy: -330.875 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.616 local terms energy: -160.537045 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.115 (S_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: 49 Temperature: 0.950000 Total energy: -479.427924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.427924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.471396 (E_RNA) where: Base-Base interactions energy: -329.302 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.514 local terms energy: -149.654878 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.043 (S_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: 49 Temperature: 1.000000 Total energy: -469.418906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.418906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.502071 (E_RNA) where: Base-Base interactions energy: -322.608 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.006 local terms energy: -146.888640 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -419.990671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.990671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.051401 (E_RNA) where: Base-Base interactions energy: -276.673 where: short stacking energy: -122.352 Base-Backbone interact. energy: -0.496 local terms energy: -142.881898 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.061 (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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -410.295893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.295893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.438706 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -128.710 Base-Backbone interact. energy: -0.113 local terms energy: -142.223963 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.143 (S_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: 49 Temperature: 1.150000 Total energy: -385.872723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.872723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.910286 (E_RNA) where: Base-Base interactions energy: -265.689 where: short stacking energy: -122.988 Base-Backbone interact. energy: -0.539 local terms energy: -119.682291 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.038 (S_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: 49 Temperature: 1.200000 Total energy: -348.062309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.062309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.210683 (E_RNA) where: Base-Base interactions energy: -228.197 where: short stacking energy: -102.826 Base-Backbone interact. energy: 2.657 local terms energy: -122.670815 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -332.320512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.320512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.445795 (E_RNA) where: Base-Base interactions energy: -220.028 where: short stacking energy: -112.708 Base-Backbone interact. energy: 0.127 local terms energy: -112.544664 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.125 (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: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -329.362702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.362702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.542492 (E_RNA) where: Base-Base interactions energy: -215.725 where: short stacking energy: -104.219 Base-Backbone interact. energy: 1.203 local terms energy: -115.019901 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -288.098468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.098468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.315726 (E_RNA) where: Base-Base interactions energy: -177.470 where: short stacking energy: -73.286 Base-Backbone interact. energy: -0.185 local terms energy: -110.661093 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.217 (S_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: 50 Temperature: 0.900000 Total energy: -496.416944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.416944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.546774 (E_RNA) where: Base-Base interactions energy: -341.638 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.017 local terms energy: -154.891620 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.130 (S_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: 50 Temperature: 0.950000 Total energy: -481.415287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.415287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.486377 (E_RNA) where: Base-Base interactions energy: -330.523 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.005 local terms energy: -150.958955 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.071 (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: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -478.574394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.574394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.615871 (E_RNA) where: Base-Base interactions energy: -330.343 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.006 local terms energy: -148.266347 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.041 (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: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -435.309569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.309569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.473700 (E_RNA) where: Base-Base interactions energy: -296.900 where: short stacking energy: -136.986 Base-Backbone interact. energy: -0.041 local terms energy: -138.532922 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -422.940792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.940792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.972841 (E_RNA) where: Base-Base interactions energy: -282.022 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.575 local terms energy: -140.375709 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.032 (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: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -383.306634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.306634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.315398 (E_RNA) where: Base-Base interactions energy: -259.471 where: short stacking energy: -112.514 Base-Backbone interact. energy: -0.672 local terms energy: -123.172596 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -408.085243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.085243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.175224 (E_RNA) where: Base-Base interactions energy: -283.144 where: short stacking energy: -130.904 Base-Backbone interact. energy: -1.145 local terms energy: -123.886173 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.090 (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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -349.540372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.540372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.714728 (E_RNA) where: Base-Base interactions energy: -243.031 where: short stacking energy: -109.233 Base-Backbone interact. energy: 0.448 local terms energy: -107.131491 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -26.579 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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -299.578849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.578849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.791591 (E_RNA) where: Base-Base interactions energy: -193.513 where: short stacking energy: -92.154 Base-Backbone interact. energy: 0.387 local terms energy: -106.665764 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -17.964 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: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -319.419119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.419119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.536206 (E_RNA) where: Base-Base interactions energy: -209.470 where: short stacking energy: -98.094 Base-Backbone interact. energy: 0.106 local terms energy: -110.171714 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.117 (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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -490.460555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.460555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.474615 (E_RNA) where: Base-Base interactions energy: -337.036 where: short stacking energy: -152.668 Base-Backbone interact. energy: 0.054 local terms energy: -153.492605 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.014 (S_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: 51 Temperature: 0.950000 Total energy: -489.991431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.991431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.001192 (E_RNA) where: Base-Base interactions energy: -340.246 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.259 local terms energy: -149.496614 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.010 (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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -476.587824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.587824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.684387 (E_RNA) where: Base-Base interactions energy: -326.609 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.052 local terms energy: -150.024279 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -40.196 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: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -391.173968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.173968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.293355 (E_RNA) where: Base-Base interactions energy: -273.059 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.515 local terms energy: -117.719581 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.119 (S_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: 51 Temperature: 1.100000 Total energy: -420.020803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.020803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.028171 (E_RNA) where: Base-Base interactions energy: -283.523 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.054 local terms energy: -136.451955 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.007 (S_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: -419.156173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.156173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.232922 (E_RNA) where: Base-Base interactions energy: -286.783 where: short stacking energy: -122.021 Base-Backbone interact. energy: -0.421 local terms energy: -132.028529 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -391.109190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.109190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.126794 (E_RNA) where: Base-Base interactions energy: -265.874 where: short stacking energy: -114.580 Base-Backbone interact. energy: -0.357 local terms energy: -124.895541 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -366.387264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.387264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.403585 (E_RNA) where: Base-Base interactions energy: -249.749 where: short stacking energy: -105.801 Base-Backbone interact. energy: 2.119 local terms energy: -118.774036 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -315.489134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.489134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.626192 (E_RNA) where: Base-Base interactions energy: -207.241 where: short stacking energy: -88.011 Base-Backbone interact. energy: 0.388 local terms energy: -108.772842 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -314.586364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.586364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.657443 (E_RNA) where: Base-Base interactions energy: -211.367 where: short stacking energy: -91.381 Base-Backbone interact. energy: 3.003 local terms energy: -106.293537 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.071 (S_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: 52 Temperature: 0.900000 Total energy: -498.601723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.601723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.688968 (E_RNA) where: Base-Base interactions energy: -342.603 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.241 local terms energy: -155.844947 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.087 (S_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: 52 Temperature: 0.950000 Total energy: -489.543765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.543765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.547036 (E_RNA) where: Base-Base interactions energy: -340.341 where: short stacking energy: -156.892 Base-Backbone interact. energy: -1.009 local terms energy: -148.197802 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.003 (S_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: 52 Temperature: 1.000000 Total energy: -471.011384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.011384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.233416 (E_RNA) where: Base-Base interactions energy: -319.432 where: short stacking energy: -144.422 Base-Backbone interact. energy: -0.264 local terms energy: -151.538007 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.222 (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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -414.586854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.586854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.677209 (E_RNA) where: Base-Base interactions energy: -279.603 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.387 local terms energy: -134.687124 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.090 (S_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: 52 Temperature: 1.100000 Total energy: -411.498625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.562013 (E_RNA) where: Base-Base interactions energy: -277.145 where: short stacking energy: -134.921 Base-Backbone interact. energy: -1.283 local terms energy: -133.133999 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.063 (S_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: 52 Temperature: 1.150000 Total energy: -369.864120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.864120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.986166 (E_RNA) where: Base-Base interactions energy: -248.018 where: short stacking energy: -120.828 Base-Backbone interact. energy: -0.763 local terms energy: -121.205464 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -406.214066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.214066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.308286 (E_RNA) where: Base-Base interactions energy: -280.874 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.368 local terms energy: -125.066418 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -342.757487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.757487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.878387 (E_RNA) where: Base-Base interactions energy: -231.943 where: short stacking energy: -98.838 Base-Backbone interact. energy: -0.563 local terms energy: -110.372785 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -324.475179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.475179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.597849 (E_RNA) where: Base-Base interactions energy: -213.192 where: short stacking energy: -102.733 Base-Backbone interact. energy: -2.139 local terms energy: -109.266609 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.123 (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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -278.256695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.256695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.355432 (E_RNA) where: Base-Base interactions energy: -188.732 where: short stacking energy: -83.718 Base-Backbone interact. energy: 2.488 local terms energy: -92.111614 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.099 (S_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: 53 Temperature: 0.900000 Total energy: -486.637309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.637309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.710785 (E_RNA) where: Base-Base interactions energy: -336.064 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.005 local terms energy: -150.641507 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.073 (S_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: 53 Temperature: 0.950000 Total energy: -484.653788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.653788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.680809 (E_RNA) where: Base-Base interactions energy: -330.492 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.050 local terms energy: -154.138566 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.027 (S_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: 53 Temperature: 1.000000 Total energy: -478.832982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.832982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.081614 (E_RNA) where: Base-Base interactions energy: -328.280 where: short stacking energy: -155.656 Base-Backbone interact. energy: -2.566 local terms energy: -148.235444 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -47.151 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: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -450.124083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.124083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.287948 (E_RNA) where: Base-Base interactions energy: -315.090 where: short stacking energy: -137.797 Base-Backbone interact. energy: 0.247 local terms energy: -135.444254 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. 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: -450.023291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.023291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.209565 (E_RNA) where: Base-Base interactions energy: -305.618 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.015 local terms energy: -144.576091 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.186 (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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -421.164567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.164567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.222599 (E_RNA) where: Base-Base interactions energy: -288.448 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.114 local terms energy: -132.660648 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.058 (S_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: 53 Temperature: 1.200000 Total energy: -362.408150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.408150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.547154 (E_RNA) where: Base-Base interactions energy: -245.770 where: short stacking energy: -116.206 Base-Backbone interact. energy: -0.052 local terms energy: -116.725051 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -344.947531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.947531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.311247 (E_RNA) where: Base-Base interactions energy: -238.180 where: short stacking energy: -103.012 Base-Backbone interact. energy: -0.995 local terms energy: -106.136835 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.364 (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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -313.442951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.442951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.633998 (E_RNA) where: Base-Base interactions energy: -204.986 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.680 local terms energy: -107.967743 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.191 (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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -293.012090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.012090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.081532 (E_RNA) where: Base-Base interactions energy: -191.415 where: short stacking energy: -77.965 Base-Backbone interact. energy: -0.652 local terms energy: -101.014684 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -18.365 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -493.150220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.150220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.205976 (E_RNA) where: Base-Base interactions energy: -339.576 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.003 local terms energy: -153.627411 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.056 (S_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: 54 Temperature: 0.950000 Total energy: -484.351952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.351952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.525222 (E_RNA) where: Base-Base interactions energy: -338.492 where: short stacking energy: -163.183 Base-Backbone interact. energy: 0.866 local terms energy: -146.899145 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.173 (S_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: 54 Temperature: 1.000000 Total energy: -475.534002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.534002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.732583 (E_RNA) where: Base-Base interactions energy: -322.788 where: short stacking energy: -149.822 Base-Backbone interact. energy: -0.901 local terms energy: -152.043671 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -46.212 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -455.484466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.484466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.509010 (E_RNA) where: Base-Base interactions energy: -312.490 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.200 local terms energy: -142.819231 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -457.571383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.571383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.664234 (E_RNA) where: Base-Base interactions energy: -315.324 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.934 local terms energy: -141.405968 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -410.990938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.990938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.069214 (E_RNA) where: Base-Base interactions energy: -282.180 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.527 local terms energy: -128.362177 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -332.973620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.973620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.089974 (E_RNA) where: Base-Base interactions energy: -223.808 where: short stacking energy: -94.705 Base-Backbone interact. energy: -0.204 local terms energy: -109.078408 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.116 (S_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: 54 Temperature: 1.250000 Total energy: -374.238075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.238075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.272420 (E_RNA) where: Base-Base interactions energy: -242.390 where: short stacking energy: -108.915 Base-Backbone interact. energy: -0.936 local terms energy: -130.946840 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.034 (S_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: 54 Temperature: 1.300000 Total energy: -325.619485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.619485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.666167 (E_RNA) where: Base-Base interactions energy: -213.399 where: short stacking energy: -91.855 Base-Backbone interact. energy: -1.259 local terms energy: -111.007892 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.047 (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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -287.835714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.835714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.954148 (E_RNA) where: Base-Base interactions energy: -177.161 where: short stacking energy: -81.610 Base-Backbone interact. energy: -0.004 local terms energy: -110.788668 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -493.885789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030006 (E_RNA) where: Base-Base interactions energy: -336.728 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.005 local terms energy: -157.296951 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.144 (S_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: 55 Temperature: 0.950000 Total energy: -473.383349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.383349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.386917 (E_RNA) where: Base-Base interactions energy: -330.484 where: short stacking energy: -152.416 Base-Backbone interact. energy: -0.332 local terms energy: -142.570800 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -475.944948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.944948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.944948 (E_RNA) where: Base-Base interactions energy: -323.608 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.343 local terms energy: -151.993494 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -464.083742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.083742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.115972 (E_RNA) where: Base-Base interactions energy: -318.634 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.004 local terms energy: -145.477784 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -436.029632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.029632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.070091 (E_RNA) where: Base-Base interactions energy: -297.408 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.488 local terms energy: -138.173976 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.040 (S_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: 55 Temperature: 1.150000 Total energy: -401.801001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.801001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.866696 (E_RNA) where: Base-Base interactions energy: -265.958 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.070 local terms energy: -135.838719 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -375.608907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.608907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.678170 (E_RNA) where: Base-Base interactions energy: -261.507 where: short stacking energy: -115.104 Base-Backbone interact. energy: 3.356 local terms energy: -117.527200 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -27.717 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -353.668274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.668274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.334412 (E_RNA) where: Base-Base interactions energy: -239.260 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.186 local terms energy: -114.888139 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -327.756009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.756009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.785010 (E_RNA) where: Base-Base interactions energy: -226.917 where: short stacking energy: -106.583 Base-Backbone interact. energy: -0.945 local terms energy: -99.923144 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -293.110501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.110501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.110501 (E_RNA) where: Base-Base interactions energy: -192.733 where: short stacking energy: -84.974 Base-Backbone interact. energy: -0.868 local terms energy: -99.509793 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -492.740815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.740815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.766070 (E_RNA) where: Base-Base interactions energy: -333.237 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.816 local terms energy: -158.712921 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.025 (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: 56 Temperature: 0.950000 Total energy: -487.189382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.260196 (E_RNA) where: Base-Base interactions energy: -330.733 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.063 local terms energy: -156.463768 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.071 (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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -479.926557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.926557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.011281 (E_RNA) where: Base-Base interactions energy: -329.304 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.249 local terms energy: -150.457593 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -464.153625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.153625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.265468 (E_RNA) where: Base-Base interactions energy: -321.591 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.102 local terms energy: -142.572058 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -454.360373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.360373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.400100 (E_RNA) where: Base-Base interactions energy: -313.414 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.310 local terms energy: -140.675879 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.040 (S_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: 56 Temperature: 1.150000 Total energy: -392.576956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.576956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.811261 (E_RNA) where: Base-Base interactions energy: -263.095 where: short stacking energy: -124.319 Base-Backbone interact. energy: 0.794 local terms energy: -130.510566 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -386.769367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.769367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.769367 (E_RNA) where: Base-Base interactions energy: -255.408 where: short stacking energy: -120.643 Base-Backbone interact. energy: -1.047 local terms energy: -130.314499 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -338.680293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.680293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.891154 (E_RNA) where: Base-Base interactions energy: -226.540 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.387 local terms energy: -111.963428 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -19.176 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: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -302.696943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.696943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.854069 (E_RNA) where: Base-Base interactions energy: -193.772 where: short stacking energy: -99.237 Base-Backbone interact. energy: -0.165 local terms energy: -108.916898 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.157 (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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -294.014030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.014030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.340973 (E_RNA) where: Base-Base interactions energy: -199.083 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.165 local terms energy: -95.093085 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -487.174405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.174405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.285740 (E_RNA) where: Base-Base interactions energy: -327.634 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.315 local terms energy: -159.336974 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.111 (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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -470.103747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.103747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.179633 (E_RNA) where: Base-Base interactions energy: -323.185 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.458 local terms energy: -146.536448 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.076 (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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -483.375277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.375277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.531437 (E_RNA) where: Base-Base interactions energy: -328.784 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.505 local terms energy: -154.242689 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.156 (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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -466.502807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.502807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.762434 (E_RNA) where: Base-Base interactions energy: -312.912 where: short stacking energy: -146.928 Base-Backbone interact. energy: -0.298 local terms energy: -153.552010 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -452.165818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.165818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.194476 (E_RNA) where: Base-Base interactions energy: -310.149 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.299 local terms energy: -141.746138 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.029 (S_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: 57 Temperature: 1.150000 Total energy: -390.288514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.288514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.397132 (E_RNA) where: Base-Base interactions energy: -260.645 where: short stacking energy: -119.153 Base-Backbone interact. energy: 0.940 local terms energy: -130.692827 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -399.035999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.035999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.241037 (E_RNA) where: Base-Base interactions energy: -267.683 where: short stacking energy: -115.489 Base-Backbone interact. energy: -0.157 local terms energy: -131.400935 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -33.459 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: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -293.949556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.949556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.993705 (E_RNA) where: Base-Base interactions energy: -188.528 where: short stacking energy: -88.848 Base-Backbone interact. energy: 0.455 local terms energy: -105.920902 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.044 (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: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -311.885163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.885163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.067914 (E_RNA) where: Base-Base interactions energy: -206.914 where: short stacking energy: -100.730 Base-Backbone interact. energy: -0.264 local terms energy: -104.890180 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -266.296285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.296285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.835021 (E_RNA) where: Base-Base interactions energy: -172.352 where: short stacking energy: -73.763 Base-Backbone interact. energy: -0.165 local terms energy: -94.318280 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -488.422273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.422273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.422273 (E_RNA) where: Base-Base interactions energy: -329.606 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.828 local terms energy: -157.988013 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -483.218784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.218784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.298327 (E_RNA) where: Base-Base interactions energy: -326.328 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.005 local terms energy: -156.965509 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -472.989835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.989835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.048526 (E_RNA) where: Base-Base interactions energy: -328.808 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.001 local terms energy: -144.239243 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.059 (S_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: 58 Temperature: 1.050000 Total energy: -461.333938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.333938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.405621 (E_RNA) where: Base-Base interactions energy: -313.021 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.693 local terms energy: -147.691914 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.072 (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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -466.485980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.485980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.501727 (E_RNA) where: Base-Base interactions energy: -321.050 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.038 local terms energy: -145.414175 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.016 (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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -404.832362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.832362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.864873 (E_RNA) where: Base-Base interactions energy: -287.011 where: short stacking energy: -127.069 Base-Backbone interact. energy: -0.049 local terms energy: -117.804238 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -401.560342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.560342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.787256 (E_RNA) where: Base-Base interactions energy: -280.682 where: short stacking energy: -126.745 Base-Backbone interact. energy: -0.006 local terms energy: -121.099014 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.227 (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: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -304.613962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.613962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.663563 (E_RNA) where: Base-Base interactions energy: -192.676 where: short stacking energy: -99.479 Base-Backbone interact. energy: -0.205 local terms energy: -111.782257 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.050 (S_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: 58 Temperature: 1.300000 Total energy: -303.229449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.229449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.297720 (E_RNA) where: Base-Base interactions energy: -199.964 where: short stacking energy: -88.670 Base-Backbone interact. energy: -1.009 local terms energy: -102.323971 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -297.637633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.637633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.698078 (E_RNA) where: Base-Base interactions energy: -188.952 where: short stacking energy: -77.345 Base-Backbone interact. energy: -0.228 local terms energy: -108.518452 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -501.412148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.412148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.537754 (E_RNA) where: Base-Base interactions energy: -343.727 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.249 local terms energy: -157.561597 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -480.006615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.006615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.034426 (E_RNA) where: Base-Base interactions energy: -327.405 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.183 local terms energy: -152.446747 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -471.891518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.891518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.905094 (E_RNA) where: Base-Base interactions energy: -321.148 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.026 local terms energy: -150.730550 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -454.325375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.325375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.596342 (E_RNA) where: Base-Base interactions energy: -309.845 where: short stacking energy: -137.604 Base-Backbone interact. energy: 0.038 local terms energy: -144.788602 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -41.125 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -453.994385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.994385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.002767 (E_RNA) where: Base-Base interactions energy: -313.436 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.077 local terms energy: -140.490746 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.008 (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: 59 Temperature: 1.150000 Total energy: -434.796950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.942746 (E_RNA) where: Base-Base interactions energy: -292.277 where: short stacking energy: -131.188 Base-Backbone interact. energy: 1.828 local terms energy: -144.494094 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -379.462121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.462121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.521866 (E_RNA) where: Base-Base interactions energy: -253.784 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.113 local terms energy: -125.624930 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.060 (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: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -307.945693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.945693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.027483 (E_RNA) where: Base-Base interactions energy: -198.370 where: short stacking energy: -93.652 Base-Backbone interact. energy: 0.226 local terms energy: -109.883737 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.082 (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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -288.845564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.845564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.855198 (E_RNA) where: Base-Base interactions energy: -186.704 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.332 local terms energy: -101.819389 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -284.819421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.819421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.104387 (E_RNA) where: Base-Base interactions energy: -194.719 where: short stacking energy: -90.231 Base-Backbone interact. energy: 2.603 local terms energy: -92.988260 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.285 (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: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -493.092923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.092923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.166926 (E_RNA) where: Base-Base interactions energy: -334.296 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.280 local terms energy: -158.590830 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -474.762156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.762156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.901146 (E_RNA) where: Base-Base interactions energy: -323.500 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.043 local terms energy: -151.357887 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -480.427199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.427199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.467978 (E_RNA) where: Base-Base interactions energy: -333.774 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.238 local terms energy: -146.455884 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.041 (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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -465.092820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.092820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.245416 (E_RNA) where: Base-Base interactions energy: -319.684 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.093 local terms energy: -145.469021 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.153 (S_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: 60 Temperature: 1.100000 Total energy: -458.014606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.014606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.014665 (E_RNA) where: Base-Base interactions energy: -313.304 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.010 local terms energy: -144.700815 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -401.655129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.655129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.826561 (E_RNA) where: Base-Base interactions energy: -278.820 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.347 local terms energy: -122.659510 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.171 (S_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: 60 Temperature: 1.200000 Total energy: -322.586690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.586690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.688248 (E_RNA) where: Base-Base interactions energy: -225.569 where: short stacking energy: -108.899 Base-Backbone interact. energy: 0.132 local terms energy: -97.251317 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.102 (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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -356.353021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.353021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.631603 (E_RNA) where: Base-Base interactions energy: -236.656 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.189 local terms energy: -119.786026 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. 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: -308.213496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.213496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.392917 (E_RNA) where: Base-Base interactions energy: -211.306 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.199 local terms energy: -96.887186 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.179 (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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -283.155094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.155094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.184363 (E_RNA) where: Base-Base interactions energy: -176.065 where: short stacking energy: -81.961 Base-Backbone interact. energy: -0.025 local terms energy: -107.094488 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.029 (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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -485.498493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.498493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.660515 (E_RNA) where: Base-Base interactions energy: -337.698 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.476 local terms energy: -147.485701 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.162 (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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -484.588218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.588218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.588218 (E_RNA) where: Base-Base interactions energy: -334.220 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.011 local terms energy: -150.357963 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -474.496721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.496721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.606042 (E_RNA) where: Base-Base interactions energy: -326.530 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.048 local terms energy: -148.027559 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.109 (S_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: 61 Temperature: 1.050000 Total energy: -465.340087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.340087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.400621 (E_RNA) where: Base-Base interactions energy: -313.119 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.578 local terms energy: -151.703735 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.061 (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: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -466.444071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.444071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.559649 (E_RNA) where: Base-Base interactions energy: -324.569 where: short stacking energy: -145.119 Base-Backbone interact. energy: 0.565 local terms energy: -142.556418 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -401.435995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.435995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.607692 (E_RNA) where: Base-Base interactions energy: -267.983 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.115 local terms energy: -133.510370 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.172 (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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -341.702350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.702350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.855081 (E_RNA) where: Base-Base interactions energy: -223.732 where: short stacking energy: -101.862 Base-Backbone interact. energy: 0.585 local terms energy: -118.708180 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -331.186656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.186656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.266967 (E_RNA) where: Base-Base interactions energy: -226.927 where: short stacking energy: -100.119 Base-Backbone interact. energy: 0.563 local terms energy: -104.902486 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 0.080 (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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -306.060972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.060972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.351413 (E_RNA) where: Base-Base interactions energy: -203.255 where: short stacking energy: -101.851 Base-Backbone interact. energy: -0.115 local terms energy: -102.981485 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.290 (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: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -291.293363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.293363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.564510 (E_RNA) where: Base-Base interactions energy: -191.475 where: short stacking energy: -80.969 Base-Backbone interact. energy: -0.115 local terms energy: -99.974838 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -16.742 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: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -485.909924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.909924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.909924 (E_RNA) where: Base-Base interactions energy: -328.042 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.006 local terms energy: -157.861515 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -485.202499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.202499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.206860 (E_RNA) where: Base-Base interactions energy: -339.255 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.003 local terms energy: -145.948805 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.004 (S_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: 62 Temperature: 1.000000 Total energy: -481.095302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.095302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.126299 (E_RNA) where: Base-Base interactions energy: -332.513 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.243 local terms energy: -148.370231 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -475.755854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.755854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.755854 (E_RNA) where: Base-Base interactions energy: -331.673 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.036 local terms energy: -144.046244 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -432.129220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.129220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.157758 (E_RNA) where: Base-Base interactions energy: -300.267 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.312 local terms energy: -131.578966 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -442.195791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.195791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.412413 (E_RNA) where: Base-Base interactions energy: -308.147 where: short stacking energy: -148.429 Base-Backbone interact. energy: -0.102 local terms energy: -134.163695 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -383.197284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.197284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.292000 (E_RNA) where: Base-Base interactions energy: -262.601 where: short stacking energy: -122.415 Base-Backbone interact. energy: -0.402 local terms energy: -120.289268 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.095 (S_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: 62 Temperature: 1.250000 Total energy: -321.029911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.029911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.132131 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -97.155 Base-Backbone interact. energy: 1.293 local terms energy: -106.328700 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.102 (S_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: 62 Temperature: 1.300000 Total energy: -277.484501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.484501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.530564 (E_RNA) where: Base-Base interactions energy: -178.127 where: short stacking energy: -79.991 Base-Backbone interact. energy: 0.407 local terms energy: -99.811303 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.046 (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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -284.554091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.554091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.554091 (E_RNA) where: Base-Base interactions energy: -180.052 where: short stacking energy: -83.494 Base-Backbone interact. energy: -2.711 local terms energy: -101.791748 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -494.405810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.405810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.553085 (E_RNA) where: Base-Base interactions energy: -330.414 where: short stacking energy: -152.301 Base-Backbone interact. energy: -2.418 local terms energy: -161.720365 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.147 (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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -488.222392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.222392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.243123 (E_RNA) where: Base-Base interactions energy: -333.802 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.010 local terms energy: -154.430431 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.021 (S_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: 63 Temperature: 1.000000 Total energy: -480.935594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.935594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.027224 (E_RNA) where: Base-Base interactions energy: -327.224 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.041 local terms energy: -153.761978 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.092 (S_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: 63 Temperature: 1.050000 Total energy: -462.085099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.085099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.085099 (E_RNA) where: Base-Base interactions energy: -316.194 where: short stacking energy: -148.333 Base-Backbone interact. energy: -0.321 local terms energy: -145.569598 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -407.390929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.390929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.590236 (E_RNA) where: Base-Base interactions energy: -269.797 where: short stacking energy: -119.919 Base-Backbone interact. energy: 1.326 local terms energy: -139.119501 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -37.639 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -411.254315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.254315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.263055 (E_RNA) where: Base-Base interactions energy: -274.845 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.220 local terms energy: -136.198168 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -396.438795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.438795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.521940 (E_RNA) where: Base-Base interactions energy: -273.156 where: short stacking energy: -126.677 Base-Backbone interact. energy: -0.140 local terms energy: -123.226338 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.083 (S_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: 63 Temperature: 1.250000 Total energy: -338.156983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.156983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.186312 (E_RNA) where: Base-Base interactions energy: -226.252 where: short stacking energy: -108.213 Base-Backbone interact. energy: -0.760 local terms energy: -111.174515 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.029 (S_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: 63 Temperature: 1.300000 Total energy: -304.371328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.371328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.373936 (E_RNA) where: Base-Base interactions energy: -204.021 where: short stacking energy: -97.112 Base-Backbone interact. energy: 0.688 local terms energy: -101.040985 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.003 (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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -263.308855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.308855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.351192 (E_RNA) where: Base-Base interactions energy: -171.024 where: short stacking energy: -71.953 Base-Backbone interact. energy: 0.937 local terms energy: -93.264527 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. 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: -485.082223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.082223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.082223 (E_RNA) where: Base-Base interactions energy: -333.746 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.521 local terms energy: -150.814290 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -487.029231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.029231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.089384 (E_RNA) where: Base-Base interactions energy: -336.791 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.006 local terms energy: -150.292137 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.060 (S_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: 64 Temperature: 1.000000 Total energy: -466.761816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.761816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.816750 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.020 local terms energy: -145.037418 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.055 (S_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: -471.703786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.703786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.727083 (E_RNA) where: Base-Base interactions energy: -329.989 where: short stacking energy: -154.530 Base-Backbone interact. energy: -0.263 local terms energy: -141.474642 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.023 (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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -409.836647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.836647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.994868 (E_RNA) where: Base-Base interactions energy: -273.003 where: short stacking energy: -126.601 Base-Backbone interact. energy: -1.448 local terms energy: -135.544416 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.158 (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: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -411.213315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.213315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.293807 (E_RNA) where: Base-Base interactions energy: -289.403 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.234 local terms energy: -121.656943 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.080 (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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -345.046845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.046845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.114357 (E_RNA) where: Base-Base interactions energy: -235.598 where: short stacking energy: -107.695 Base-Backbone interact. energy: -0.083 local terms energy: -109.433833 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.068 (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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -356.517032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.517032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.661795 (E_RNA) where: Base-Base interactions energy: -242.541 where: short stacking energy: -107.345 Base-Backbone interact. energy: -0.450 local terms energy: -113.671533 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.145 (S_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: 64 Temperature: 1.300000 Total energy: -299.591856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.591856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.630308 (E_RNA) where: Base-Base interactions energy: -189.705 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.375 local terms energy: -109.549849 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.038 (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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -292.266036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.266036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.341083 (E_RNA) where: Base-Base interactions energy: -195.485 where: short stacking energy: -94.225 Base-Backbone interact. energy: -0.473 local terms energy: -96.382895 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.075 (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: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -491.882418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.882418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.199922 (E_RNA) where: Base-Base interactions energy: -340.353 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.252 local terms energy: -151.594194 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -491.858363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.858363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.858363 (E_RNA) where: Base-Base interactions energy: -336.998 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.156 local terms energy: -154.704335 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -466.142401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.142401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.142401 (E_RNA) where: Base-Base interactions energy: -317.979 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.364 local terms energy: -147.799216 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -467.359826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.359826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.473084 (E_RNA) where: Base-Base interactions energy: -323.149 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.403 local terms energy: -143.921201 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.113 (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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -405.363921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.363921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.477920 (E_RNA) where: Base-Base interactions energy: -277.662 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.104 local terms energy: -127.711681 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -422.690675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.690675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.943738 (E_RNA) where: Base-Base interactions energy: -284.384 where: short stacking energy: -132.798 Base-Backbone interact. energy: -0.632 local terms energy: -137.927811 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -37.636 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -355.735401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.735401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.800297 (E_RNA) where: Base-Base interactions energy: -227.642 where: short stacking energy: -110.896 Base-Backbone interact. energy: -1.208 local terms energy: -126.949679 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -28.133 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: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -328.446079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.446079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.526549 (E_RNA) where: Base-Base interactions energy: -214.938 where: short stacking energy: -96.829 Base-Backbone interact. energy: -0.129 local terms energy: -113.459427 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.080 (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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -279.817798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.817798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.845059 (E_RNA) where: Base-Base interactions energy: -190.473 where: short stacking energy: -85.181 Base-Backbone interact. energy: 2.262 local terms energy: -91.633768 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 0.027 (S_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: 65 Temperature: 1.350000 Total energy: -315.053280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.053280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.064225 (E_RNA) where: Base-Base interactions energy: -214.442 where: short stacking energy: -95.549 Base-Backbone interact. energy: -0.242 local terms energy: -100.380448 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.011 (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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -488.871247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.871247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.973554 (E_RNA) where: Base-Base interactions energy: -343.900 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.044 local terms energy: -145.028920 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.102 (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: 66 Temperature: 0.950000 Total energy: -486.387294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.387294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.447325 (E_RNA) where: Base-Base interactions energy: -333.434 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.137 local terms energy: -152.876098 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.060 (S_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: -466.498247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.498247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.587394 (E_RNA) where: Base-Base interactions energy: -316.171 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.317 local terms energy: -150.099133 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -472.657488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.657488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.701701 (E_RNA) where: Base-Base interactions energy: -330.148 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.025 local terms energy: -142.528513 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.044 (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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -418.526036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.526036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.609708 (E_RNA) where: Base-Base interactions energy: -289.465 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.171 local terms energy: -128.973808 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -410.822407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.822407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.905382 (E_RNA) where: Base-Base interactions energy: -274.391 where: short stacking energy: -129.548 Base-Backbone interact. energy: -1.478 local terms energy: -135.036689 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.083 (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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -349.392002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.392002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.476430 (E_RNA) where: Base-Base interactions energy: -237.035 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.343 local terms energy: -112.098524 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.084 (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: 66 Temperature: 1.250000 Total energy: -318.657029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.657029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.682087 (E_RNA) where: Base-Base interactions energy: -207.592 where: short stacking energy: -93.887 Base-Backbone interact. energy: -0.433 local terms energy: -110.657684 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -316.767100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.767100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.791189 (E_RNA) where: Base-Base interactions energy: -211.749 where: short stacking energy: -95.673 Base-Backbone interact. energy: -0.119 local terms energy: -104.923424 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.024 (S_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: 66 Temperature: 1.350000 Total energy: -289.268692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.268692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.505536 (E_RNA) where: Base-Base interactions energy: -197.819 where: short stacking energy: -80.651 Base-Backbone interact. energy: -1.209 local terms energy: -90.477769 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -10.025 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: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -494.070725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.070725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.381910 (E_RNA) where: Base-Base interactions energy: -333.132 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.012 local terms energy: -161.238301 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -45.829 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: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -482.165000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.165000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.174954 (E_RNA) where: Base-Base interactions energy: -329.805 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.034 local terms energy: -152.335511 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.010 (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: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -470.626600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.626600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.741472 (E_RNA) where: Base-Base interactions energy: -322.858 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.009 local terms energy: -147.873924 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -462.225970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.225970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.227008 (E_RNA) where: Base-Base interactions energy: -315.700 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.790 local terms energy: -145.737101 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.001 (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: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -423.192506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.192506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.192506 (E_RNA) where: Base-Base interactions energy: -299.302 where: short stacking energy: -132.202 Base-Backbone interact. energy: -1.278 local terms energy: -122.611702 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -413.333975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.333975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.359349 (E_RNA) where: Base-Base interactions energy: -291.906 where: short stacking energy: -123.311 Base-Backbone interact. energy: -0.315 local terms energy: -121.137985 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.025 (S_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: 67 Temperature: 1.200000 Total energy: -337.778160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.778160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.955022 (E_RNA) where: Base-Base interactions energy: -220.551 where: short stacking energy: -101.900 Base-Backbone interact. energy: -2.234 local terms energy: -115.170335 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -28.343 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -307.091875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.091875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.253671 (E_RNA) where: Base-Base interactions energy: -191.131 where: short stacking energy: -92.944 Base-Backbone interact. energy: -0.392 local terms energy: -115.730872 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -283.086258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.086258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.099942 (E_RNA) where: Base-Base interactions energy: -186.853 where: short stacking energy: -86.137 Base-Backbone interact. energy: -0.662 local terms energy: -95.584498 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.014 (S_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: 67 Temperature: 1.350000 Total energy: -272.113311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.113311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.199368 (E_RNA) where: Base-Base interactions energy: -176.813 where: short stacking energy: -78.981 Base-Backbone interact. energy: -0.378 local terms energy: -95.008525 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. 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: -485.289563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.289563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.503563 (E_RNA) where: Base-Base interactions energy: -336.200 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.078 local terms energy: -149.225469 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.214 (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: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -486.882846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.882846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.912163 (E_RNA) where: Base-Base interactions energy: -333.979 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.098 local terms energy: -152.835787 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.029 (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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -472.237731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.286023 (E_RNA) where: Base-Base interactions energy: -317.040 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.395 local terms energy: -154.851284 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.048 (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: 68 Temperature: 1.050000 Total energy: -469.862589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.862589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.928123 (E_RNA) where: Base-Base interactions energy: -324.464 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.074 local terms energy: -145.389835 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.066 (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: 68 Temperature: 1.100000 Total energy: -451.771209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.771209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.251292 (E_RNA) where: Base-Base interactions energy: -308.524 where: short stacking energy: -144.158 Base-Backbone interact. energy: 0.671 local terms energy: -144.398591 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.480 (S_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: 68 Temperature: 1.150000 Total energy: -413.816389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.816389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.983613 (E_RNA) where: Base-Base interactions energy: -275.855 where: short stacking energy: -131.461 Base-Backbone interact. energy: -0.041 local terms energy: -138.087424 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.167 (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: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -369.457648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.457648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.494857 (E_RNA) where: Base-Base interactions energy: -254.565 where: short stacking energy: -117.061 Base-Backbone interact. energy: -1.110 local terms energy: -113.820030 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.037 (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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -339.705442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.705442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.784057 (E_RNA) where: Base-Base interactions energy: -233.159 where: short stacking energy: -101.362 Base-Backbone interact. energy: -0.470 local terms energy: -106.155018 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.079 (S_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: 68 Temperature: 1.300000 Total energy: -276.692661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.692661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.033898 (E_RNA) where: Base-Base interactions energy: -169.415 where: short stacking energy: -73.394 Base-Backbone interact. energy: -0.157 local terms energy: -107.461505 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -269.042271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.042271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.114747 (E_RNA) where: Base-Base interactions energy: -169.560 where: short stacking energy: -67.159 Base-Backbone interact. energy: -0.584 local terms energy: -98.970873 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. 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: -486.548653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.548653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611713 (E_RNA) where: Base-Base interactions energy: -338.034 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.073 local terms energy: -148.505123 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -490.088956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.088956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.209332 (E_RNA) where: Base-Base interactions energy: -341.203 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.188 local terms energy: -148.818043 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.120 (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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -464.885907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.885907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.962086 (E_RNA) where: Base-Base interactions energy: -313.912 where: short stacking energy: -145.772 Base-Backbone interact. energy: -1.307 local terms energy: -149.743117 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.076 (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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -467.749058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.749058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.796924 (E_RNA) where: Base-Base interactions energy: -328.793 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.160 local terms energy: -138.844000 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -448.215275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.215275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.266305 (E_RNA) where: Base-Base interactions energy: -317.303 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.678 local terms energy: -130.285148 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.051 (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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -398.403825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.403825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.498822 (E_RNA) where: Base-Base interactions energy: -269.880 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.013 local terms energy: -128.605777 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.095 (S_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: 69 Temperature: 1.200000 Total energy: -364.106515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.106515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.147206 (E_RNA) where: Base-Base interactions energy: -243.388 where: short stacking energy: -99.995 Base-Backbone interact. energy: 2.152 local terms energy: -122.910447 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.041 (S_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: 69 Temperature: 1.250000 Total energy: -341.114496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.114496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.202071 (E_RNA) where: Base-Base interactions energy: -228.243 where: short stacking energy: -103.991 Base-Backbone interact. energy: -0.096 local terms energy: -112.863663 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 0.088 (S_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: 69 Temperature: 1.300000 Total energy: -295.286496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.286496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.376905 (E_RNA) where: Base-Base interactions energy: -183.189 where: short stacking energy: -80.831 Base-Backbone interact. energy: -0.605 local terms energy: -111.582952 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -289.213114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.213114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.387017 (E_RNA) where: Base-Base interactions energy: -201.692 where: short stacking energy: -96.471 Base-Backbone interact. energy: 1.097 local terms energy: -88.792805 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -14.929 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -497.833602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.833602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.867013 (E_RNA) where: Base-Base interactions energy: -336.645 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.010 local terms energy: -161.211601 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.033 (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: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -485.555901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.555901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.595879 (E_RNA) where: Base-Base interactions energy: -333.363 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.519 local terms energy: -151.713881 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -480.421245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.421245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.422816 (E_RNA) where: Base-Base interactions energy: -332.733 where: short stacking energy: -151.884 Base-Backbone interact. energy: -0.007 local terms energy: -147.683227 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.002 (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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -456.074298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.074298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.155309 (E_RNA) where: Base-Base interactions energy: -310.134 where: short stacking energy: -135.974 Base-Backbone interact. energy: -0.675 local terms energy: -145.346067 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.081 (S_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: 70 Temperature: 1.100000 Total energy: -423.269862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.269862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.276562 (E_RNA) where: Base-Base interactions energy: -278.930 where: short stacking energy: -124.312 Base-Backbone interact. energy: -0.105 local terms energy: -144.241372 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -444.225723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.225723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.263601 (E_RNA) where: Base-Base interactions energy: -304.141 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.792 local terms energy: -139.330030 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.038 (S_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: 70 Temperature: 1.200000 Total energy: -357.530158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.530158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.530158 (E_RNA) where: Base-Base interactions energy: -225.657 where: short stacking energy: -106.963 Base-Backbone interact. energy: 0.349 local terms energy: -132.222661 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -321.402538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.402538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.679505 (E_RNA) where: Base-Base interactions energy: -208.458 where: short stacking energy: -100.397 Base-Backbone interact. energy: -0.747 local terms energy: -112.473662 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -287.496572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.496572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.719500 (E_RNA) where: Base-Base interactions energy: -179.571 where: short stacking energy: -83.619 Base-Backbone interact. energy: -1.411 local terms energy: -106.737772 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -295.819871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.819871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.924349 (E_RNA) where: Base-Base interactions energy: -193.480 where: short stacking energy: -93.119 Base-Backbone interact. energy: -0.140 local terms energy: -102.304323 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.104 (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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -495.419563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.419563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.448617 (E_RNA) where: Base-Base interactions energy: -333.973 where: short stacking energy: -158.331 Base-Backbone interact. energy: -1.109 local terms energy: -160.366423 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -487.598984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.598984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.738480 (E_RNA) where: Base-Base interactions energy: -330.211 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.006 local terms energy: -157.522113 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.139 (S_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: 71 Temperature: 1.000000 Total energy: -467.092131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.092131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.131566 (E_RNA) where: Base-Base interactions energy: -324.915 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.345 local terms energy: -141.871489 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -458.843826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.843826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.964457 (E_RNA) where: Base-Base interactions energy: -316.659 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.482 local terms energy: -141.822641 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.121 (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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -412.969729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.969729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.027200 (E_RNA) where: Base-Base interactions energy: -272.937 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.171 local terms energy: -139.919338 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -41.163 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: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -450.916905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.916905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.951103 (E_RNA) where: Base-Base interactions energy: -310.669 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.088 local terms energy: -140.194681 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.034 (S_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: -359.148076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.148076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.205548 (E_RNA) where: Base-Base interactions energy: -229.118 where: short stacking energy: -102.377 Base-Backbone interact. energy: -0.095 local terms energy: -129.992695 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -31.708 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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -297.047791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.047791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.058496 (E_RNA) where: Base-Base interactions energy: -190.239 where: short stacking energy: -81.910 Base-Backbone interact. energy: -0.185 local terms energy: -106.634296 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.011 (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: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -299.502874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.502874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.559517 (E_RNA) where: Base-Base interactions energy: -206.771 where: short stacking energy: -89.973 Base-Backbone interact. energy: -1.336 local terms energy: -91.453113 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -17.343 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -323.888480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.888480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.904958 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -97.354 Base-Backbone interact. energy: -0.187 local terms energy: -105.082403 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.016 (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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -490.633583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.633583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.749339 (E_RNA) where: Base-Base interactions energy: -338.546 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.028 local terms energy: -152.175538 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -484.289256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.289256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.293469 (E_RNA) where: Base-Base interactions energy: -331.602 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.647 local terms energy: -152.044233 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.004 (S_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: 72 Temperature: 1.000000 Total energy: -470.941918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.941918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.052258 (E_RNA) where: Base-Base interactions energy: -316.252 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.042 local terms energy: -154.757690 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.110 (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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -467.016818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.016818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.088953 (E_RNA) where: Base-Base interactions energy: -322.934 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.742 local terms energy: -143.412842 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.072 (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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -467.986493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.986493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.067887 (E_RNA) where: Base-Base interactions energy: -325.517 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.135 local terms energy: -142.415790 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.081 (S_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: 72 Temperature: 1.150000 Total energy: -401.068884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.068884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.103838 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -121.467 Base-Backbone interact. energy: 0.937 local terms energy: -139.729682 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.035 (S_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: -388.630872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.630872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.643855 (E_RNA) where: Base-Base interactions energy: -267.846 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.346 local terms energy: -120.451976 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -302.968404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.968404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.047760 (E_RNA) where: Base-Base interactions energy: -183.378 where: short stacking energy: -83.386 Base-Backbone interact. energy: -0.885 local terms energy: -118.784604 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -328.876776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.876776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.976641 (E_RNA) where: Base-Base interactions energy: -219.924 where: short stacking energy: -108.348 Base-Backbone interact. energy: 1.235 local terms energy: -110.288137 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -20.667 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: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -291.333900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.333900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.459166 (E_RNA) where: Base-Base interactions energy: -191.665 where: short stacking energy: -83.367 Base-Backbone interact. energy: -0.472 local terms energy: -99.321737 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.125 (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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -488.822829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.822829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.862846 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -160.000 Base-Backbone interact. energy: 0.127 local terms energy: -152.426891 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.040 (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: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -478.865515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.865515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.910372 (E_RNA) where: Base-Base interactions energy: -327.744 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.285 local terms energy: -150.881928 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -474.362746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.362746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.362746 (E_RNA) where: Base-Base interactions energy: -328.160 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.067 local terms energy: -146.135004 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -472.639156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.639156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.770235 (E_RNA) where: Base-Base interactions energy: -319.355 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.506 local terms energy: -152.908885 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -442.570463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.570463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.747388 (E_RNA) where: Base-Base interactions energy: -296.654 where: short stacking energy: -140.170 Base-Backbone interact. energy: -0.020 local terms energy: -146.072995 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -40.653 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -403.989439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.989439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.000616 (E_RNA) where: Base-Base interactions energy: -267.827 where: short stacking energy: -122.260 Base-Backbone interact. energy: -0.011 local terms energy: -136.162637 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.011 (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: 73 Temperature: 1.200000 Total energy: -403.111234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.111234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.467916 (E_RNA) where: Base-Base interactions energy: -271.562 where: short stacking energy: -118.339 Base-Backbone interact. energy: -0.681 local terms energy: -131.225085 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -321.007600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.007600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.181385 (E_RNA) where: Base-Base interactions energy: -216.707 where: short stacking energy: -92.696 Base-Backbone interact. energy: -1.627 local terms energy: -102.847161 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -19.779 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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -325.679332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.679332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.846913 (E_RNA) where: Base-Base interactions energy: -204.411 where: short stacking energy: -94.835 Base-Backbone interact. energy: 0.464 local terms energy: -121.899951 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.168 (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: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -282.628346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.628346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.911894 (E_RNA) where: Base-Base interactions energy: -182.668 where: short stacking energy: -80.323 Base-Backbone interact. energy: 0.788 local terms energy: -101.031845 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -490.884238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.884238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.014182 (E_RNA) where: Base-Base interactions energy: -336.076 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.016 local terms energy: -154.922576 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.130 (S_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: 74 Temperature: 0.950000 Total energy: -480.442629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.442629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.687099 (E_RNA) where: Base-Base interactions energy: -320.824 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.035 local terms energy: -159.827514 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.244 (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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -473.113317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.113317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.149221 (E_RNA) where: Base-Base interactions energy: -325.825 where: short stacking energy: -150.707 Base-Backbone interact. energy: 0.368 local terms energy: -147.692306 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -468.374078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.374078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.641224 (E_RNA) where: Base-Base interactions energy: -315.570 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.354 local terms energy: -152.716895 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.267 (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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -424.402694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.402694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.530015 (E_RNA) where: Base-Base interactions energy: -295.743 where: short stacking energy: -134.344 Base-Backbone interact. energy: 0.030 local terms energy: -128.817434 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.127 (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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -415.460081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.460081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.652106 (E_RNA) where: Base-Base interactions energy: -279.197 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.028 local terms energy: -136.426588 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -36.262 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: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -342.274136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.274136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.346659 (E_RNA) where: Base-Base interactions energy: -231.810 where: short stacking energy: -98.332 Base-Backbone interact. energy: -0.806 local terms energy: -109.730529 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.073 (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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -386.905957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.905957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.905957 (E_RNA) where: Base-Base interactions energy: -264.450 where: short stacking energy: -112.732 Base-Backbone interact. energy: -0.289 local terms energy: -122.167233 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -297.391343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.391343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.531077 (E_RNA) where: Base-Base interactions energy: -191.002 where: short stacking energy: -91.322 Base-Backbone interact. energy: -0.200 local terms energy: -106.329346 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.140 (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: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -325.338272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.338272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.473529 (E_RNA) where: Base-Base interactions energy: -217.888 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.004 local terms energy: -107.581683 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -492.098588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.098588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.368090 (E_RNA) where: Base-Base interactions energy: -331.556 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.002 local terms energy: -160.810724 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -42.040 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -482.225021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.225021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.228389 (E_RNA) where: Base-Base interactions energy: -327.056 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.224 local terms energy: -154.948948 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.003 (S_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: 75 Temperature: 1.000000 Total energy: -473.035020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.035020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.142709 (E_RNA) where: Base-Base interactions energy: -323.325 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.010 local terms energy: -149.807979 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -469.461124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.461124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.520630 (E_RNA) where: Base-Base interactions energy: -331.653 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.890 local terms energy: -136.977399 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.060 (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: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -417.433389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.433389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.493269 (E_RNA) where: Base-Base interactions energy: -283.203 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.121 local terms energy: -134.168572 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -408.465792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.465792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.523912 (E_RNA) where: Base-Base interactions energy: -280.265 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.216 local terms energy: -128.042663 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -415.567253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.567253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.759086 (E_RNA) where: Base-Base interactions energy: -285.984 where: short stacking energy: -132.564 Base-Backbone interact. energy: 0.449 local terms energy: -130.223911 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -40.222 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: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -377.787461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.787461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.854988 (E_RNA) where: Base-Base interactions energy: -264.298 where: short stacking energy: -115.121 Base-Backbone interact. energy: -0.239 local terms energy: -113.317464 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.068 (S_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: 75 Temperature: 1.300000 Total energy: -284.150284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.150284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.255873 (E_RNA) where: Base-Base interactions energy: -193.725 where: short stacking energy: -81.692 Base-Backbone interact. energy: 0.913 local terms energy: -91.444075 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.106 (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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -286.697997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.697997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.703739 (E_RNA) where: Base-Base interactions energy: -189.168 where: short stacking energy: -80.508 Base-Backbone interact. energy: -1.191 local terms energy: -96.345217 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. 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: -490.411244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.411244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.447903 (E_RNA) where: Base-Base interactions energy: -342.911 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.490 local terms energy: -147.046184 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -490.409234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.409234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.439271 (E_RNA) where: Base-Base interactions energy: -335.077 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.001 local terms energy: -155.361087 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -469.433957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.433957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.587645 (E_RNA) where: Base-Base interactions energy: -322.929 where: short stacking energy: -144.996 Base-Backbone interact. energy: 0.687 local terms energy: -147.346074 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -459.702437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.702437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.719914 (E_RNA) where: Base-Base interactions energy: -314.749 where: short stacking energy: -147.330 Base-Backbone interact. energy: -0.078 local terms energy: -144.892867 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -411.095938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.095938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.134052 (E_RNA) where: Base-Base interactions energy: -273.360 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.280 local terms energy: -137.493529 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.038 (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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -399.218051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.218051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.331208 (E_RNA) where: Base-Base interactions energy: -271.428 where: short stacking energy: -124.127 Base-Backbone interact. energy: -0.663 local terms energy: -127.240170 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -397.849594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.849594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.908487 (E_RNA) where: Base-Base interactions energy: -278.825 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.148 local terms energy: -118.935526 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.059 (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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -389.967290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.967290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.967290 (E_RNA) where: Base-Base interactions energy: -269.204 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.103 local terms energy: -120.659587 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -313.514094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.514094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.546961 (E_RNA) where: Base-Base interactions energy: -197.767 where: short stacking energy: -85.718 Base-Backbone interact. energy: -0.756 local terms energy: -115.024328 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.033 (S_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: 76 Temperature: 1.350000 Total energy: -263.790529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.790529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.844865 (E_RNA) where: Base-Base interactions energy: -169.770 where: short stacking energy: -82.100 Base-Backbone interact. energy: -0.311 local terms energy: -93.762931 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. 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: -488.812039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.812039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.884691 (E_RNA) where: Base-Base interactions energy: -333.945 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.354 local terms energy: -154.585598 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.073 (S_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: -482.130296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.130296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.237425 (E_RNA) where: Base-Base interactions energy: -333.838 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.801 local terms energy: -147.597985 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.107 (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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -473.003745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.003745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.151143 (E_RNA) where: Base-Base interactions energy: -316.131 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.124 local terms energy: -156.896563 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.147 (S_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: -478.309805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.309805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.355737 (E_RNA) where: Base-Base interactions energy: -324.778 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.017 local terms energy: -153.560842 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.046 (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: 77 Temperature: 1.100000 Total energy: -412.128560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.128560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.214187 (E_RNA) where: Base-Base interactions energy: -282.600 where: short stacking energy: -122.794 Base-Backbone interact. energy: 1.030 local terms energy: -130.644135 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -405.133672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.133672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.324007 (E_RNA) where: Base-Base interactions energy: -265.199 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.295 local terms energy: -139.830243 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.190 (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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -389.089549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.089549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.213227 (E_RNA) where: Base-Base interactions energy: -262.499 where: short stacking energy: -113.493 Base-Backbone interact. energy: -0.187 local terms energy: -126.526868 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -398.821793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.821793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.847995 (E_RNA) where: Base-Base interactions energy: -270.708 where: short stacking energy: -122.619 Base-Backbone interact. energy: -0.167 local terms energy: -127.972991 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.026 (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: 77 Temperature: 1.300000 Total energy: -303.648887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.648887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.776467 (E_RNA) where: Base-Base interactions energy: -184.904 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.129 local terms energy: -118.743160 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.128 (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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -289.361990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.361990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.470181 (E_RNA) where: Base-Base interactions energy: -196.907 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.196 local terms energy: -92.367472 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 0.108 (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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -487.929493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.929493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.205194 (E_RNA) where: Base-Base interactions energy: -328.568 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.319 local terms energy: -159.318516 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.276 (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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -487.066455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.066455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.190820 (E_RNA) where: Base-Base interactions energy: -335.831 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.006 local terms energy: -151.354286 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.124 (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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -472.173063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.173063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.188869 (E_RNA) where: Base-Base interactions energy: -338.174 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.008 local terms energy: -134.006645 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.016 (S_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: 78 Temperature: 1.050000 Total energy: -460.502808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.502808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.517568 (E_RNA) where: Base-Base interactions energy: -324.570 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.007 local terms energy: -135.940544 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.015 (S_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: 78 Temperature: 1.100000 Total energy: -442.693425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.693425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.745133 (E_RNA) where: Base-Base interactions energy: -300.270 where: short stacking energy: -132.419 Base-Backbone interact. energy: -0.543 local terms energy: -141.931964 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.052 (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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -445.478437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.478437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.577295 (E_RNA) where: Base-Base interactions energy: -309.402 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.728 local terms energy: -135.447365 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -389.381719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.381719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.452157 (E_RNA) where: Base-Base interactions energy: -260.485 where: short stacking energy: -116.062 Base-Backbone interact. energy: 2.983 local terms energy: -131.950273 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 0.070 (S_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: 78 Temperature: 1.250000 Total energy: -373.730798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.730798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.907458 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.029 local terms energy: -120.001636 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -33.997 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -296.664397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.664397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.698678 (E_RNA) where: Base-Base interactions energy: -194.705 where: short stacking energy: -91.612 Base-Backbone interact. energy: -0.191 local terms energy: -101.802439 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.034 (S_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: 78 Temperature: 1.350000 Total energy: -289.893177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.893177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.893177 (E_RNA) where: Base-Base interactions energy: -187.239 where: short stacking energy: -88.956 Base-Backbone interact. energy: -1.195 local terms energy: -101.458624 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -493.110148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.110148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.134956 (E_RNA) where: Base-Base interactions energy: -338.730 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.043 local terms energy: -154.362626 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.025 (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: 79 Temperature: 0.950000 Total energy: -480.534166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.578110 (E_RNA) where: Base-Base interactions energy: -331.993 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.005 local terms energy: -148.579664 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.044 (S_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: 79 Temperature: 1.000000 Total energy: -475.856520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.856520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.856520 (E_RNA) where: Base-Base interactions energy: -326.236 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.176 local terms energy: -149.444605 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -463.414555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.414555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.426331 (E_RNA) where: Base-Base interactions energy: -325.218 where: short stacking energy: -147.901 Base-Backbone interact. energy: 2.393 local terms energy: -140.600846 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -462.580991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.580991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.622786 (E_RNA) where: Base-Base interactions energy: -318.982 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.055 local terms energy: -143.585679 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.042 (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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -444.734471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.734471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.746254 (E_RNA) where: Base-Base interactions energy: -299.051 where: short stacking energy: -125.563 Base-Backbone interact. energy: -0.666 local terms energy: -145.028806 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -400.849718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.849718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.117067 (E_RNA) where: Base-Base interactions energy: -273.367 where: short stacking energy: -118.749 Base-Backbone interact. energy: 1.261 local terms energy: -129.011533 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.267 (S_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: 79 Temperature: 1.250000 Total energy: -384.792543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.792543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.073826 (E_RNA) where: Base-Base interactions energy: -256.254 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.209 local terms energy: -128.611245 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.281 (S_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: 79 Temperature: 1.300000 Total energy: -292.028368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.028368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.161197 (E_RNA) where: Base-Base interactions energy: -199.063 where: short stacking energy: -93.979 Base-Backbone interact. energy: 0.281 local terms energy: -93.379304 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.133 (S_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: 79 Temperature: 1.350000 Total energy: -310.686769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.686769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.940605 (E_RNA) where: Base-Base interactions energy: -205.501 where: short stacking energy: -90.842 Base-Backbone interact. energy: -1.426 local terms energy: -104.013912 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.254 (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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -491.915975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.915975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.969350 (E_RNA) where: Base-Base interactions energy: -343.547 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.002 local terms energy: -148.420340 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.053 (S_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: 80 Temperature: 0.950000 Total energy: -479.813429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.813429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.907547 (E_RNA) where: Base-Base interactions energy: -319.659 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.474 local terms energy: -159.774384 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.094 (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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -470.321411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.321411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.346999 (E_RNA) where: Base-Base interactions energy: -325.756 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.008 local terms energy: -144.582699 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -455.912794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.912794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.943702 (E_RNA) where: Base-Base interactions energy: -309.486 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.913 local terms energy: -145.545135 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.031 (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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -448.761863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.761863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.869596 (E_RNA) where: Base-Base interactions energy: -309.558 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.228 local terms energy: -139.083799 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -435.184728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.184728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.184728 (E_RNA) where: Base-Base interactions energy: -304.123 where: short stacking energy: -135.569 Base-Backbone interact. energy: -0.071 local terms energy: -130.991570 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -394.005991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.005991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.062483 (E_RNA) where: Base-Base interactions energy: -279.206 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.774 local terms energy: -114.082043 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.056 (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: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -356.399897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.399897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.478510 (E_RNA) where: Base-Base interactions energy: -230.506 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.417 local terms energy: -125.555453 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.079 (S_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: 80 Temperature: 1.300000 Total energy: -357.825411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.825411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.945785 (E_RNA) where: Base-Base interactions energy: -238.875 where: short stacking energy: -105.559 Base-Backbone interact. energy: -0.057 local terms energy: -119.014003 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.120 (S_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: 80 Temperature: 1.350000 Total energy: -283.320915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.320915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.443811 (E_RNA) where: Base-Base interactions energy: -195.886 where: short stacking energy: -79.096 Base-Backbone interact. energy: 0.077 local terms energy: -87.635459 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.123 (S_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: 81 Temperature: 0.900000 Total energy: -497.531877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.531877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.540472 (E_RNA) where: Base-Base interactions energy: -346.897 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.025 local terms energy: -150.618559 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.009 (S_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: 81 Temperature: 0.950000 Total energy: -477.285869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.285869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.419188 (E_RNA) where: Base-Base interactions energy: -324.286 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.779 local terms energy: -152.354452 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.133 (S_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: -466.936110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.936110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.160792 (E_RNA) where: Base-Base interactions energy: -314.496 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.005 local terms energy: -152.659383 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -44.783 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: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -463.754870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.754870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.786167 (E_RNA) where: Base-Base interactions energy: -330.347 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.402 local terms energy: -133.036584 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.031 (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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -442.956015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.956015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.966515 (E_RNA) where: Base-Base interactions energy: -299.057 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.688 local terms energy: -143.221040 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.011 (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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -401.782354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.782354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.793603 (E_RNA) where: Base-Base interactions energy: -279.134 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.167 local terms energy: -122.492482 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.011 (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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -391.712537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.712537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.712537 (E_RNA) where: Base-Base interactions energy: -278.021 where: short stacking energy: -120.912 Base-Backbone interact. energy: -0.312 local terms energy: -113.379181 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -354.219697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.219697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.316774 (E_RNA) where: Base-Base interactions energy: -240.152 where: short stacking energy: -95.992 Base-Backbone interact. energy: -0.109 local terms energy: -114.056383 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -24.065 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: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -336.839232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.839232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.183113 (E_RNA) where: Base-Base interactions energy: -228.349 where: short stacking energy: -106.145 Base-Backbone interact. energy: -1.439 local terms energy: -107.395321 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: 0.344 (S_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: 81 Temperature: 1.350000 Total energy: -269.451765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.451765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.674195 (E_RNA) where: Base-Base interactions energy: -176.372 where: short stacking energy: -85.025 Base-Backbone interact. energy: -0.353 local terms energy: -92.949573 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.222 (S_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: 82 Temperature: 0.900000 Total energy: -488.819421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.819421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.823402 (E_RNA) where: Base-Base interactions energy: -333.604 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.081 local terms energy: -155.138162 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.004 (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: 82 Temperature: 0.950000 Total energy: -485.398123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.398123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.492251 (E_RNA) where: Base-Base interactions energy: -328.183 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.052 local terms energy: -157.257382 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.094 (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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -466.369401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.369401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.458316 (E_RNA) where: Base-Base interactions energy: -317.471 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.190 local terms energy: -148.798027 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.089 (S_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: -464.123531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.123531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.130092 (E_RNA) where: Base-Base interactions energy: -314.793 where: short stacking energy: -141.145 Base-Backbone interact. energy: -1.052 local terms energy: -148.285336 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. 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: -442.588102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.588102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.588102 (E_RNA) where: Base-Base interactions energy: -304.013 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.460 local terms energy: -138.114751 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -413.725383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.725383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.776476 (E_RNA) where: Base-Base interactions energy: -273.430 where: short stacking energy: -123.807 Base-Backbone interact. energy: -0.005 local terms energy: -140.341111 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. 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: -387.647438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.647438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.782960 (E_RNA) where: Base-Base interactions energy: -257.553 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.713 local terms energy: -129.517176 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -332.003141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.003141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.074225 (E_RNA) where: Base-Base interactions energy: -230.778 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.750 local terms energy: -100.545363 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.071 (S_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: 82 Temperature: 1.300000 Total energy: -290.552373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.552373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.720380 (E_RNA) where: Base-Base interactions energy: -187.288 where: short stacking energy: -83.234 Base-Backbone interact. energy: -0.335 local terms energy: -103.098290 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.168 (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: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -277.795999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.795999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.114652 (E_RNA) where: Base-Base interactions energy: -175.182 where: short stacking energy: -73.103 Base-Backbone interact. energy: -0.259 local terms energy: -102.673847 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.319 (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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -487.904251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.904251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.015849 (E_RNA) where: Base-Base interactions energy: -338.580 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.201 local terms energy: -149.234928 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.112 (S_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: 83 Temperature: 0.950000 Total energy: -491.826380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.826380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.894728 (E_RNA) where: Base-Base interactions energy: -341.575 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.001 local terms energy: -150.318435 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.068 (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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -471.097261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.097261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.406474 (E_RNA) where: Base-Base interactions energy: -322.025 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.057 local terms energy: -149.323888 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -45.611 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: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -457.632377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.632377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.697779 (E_RNA) where: Base-Base interactions energy: -315.532 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.003 local terms energy: -142.162824 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -41.271 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: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -462.935508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.935508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.939587 (E_RNA) where: Base-Base interactions energy: -318.859 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.049 local terms energy: -144.031102 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.004 (S_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: -366.303308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.303308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.363199 (E_RNA) where: Base-Base interactions energy: -242.142 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.068 local terms energy: -124.153061 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. 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: -402.392056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.392056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.471306 (E_RNA) where: Base-Base interactions energy: -275.208 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.322 local terms energy: -126.940883 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. 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: -321.481144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.481144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.658525 (E_RNA) where: Base-Base interactions energy: -209.035 where: short stacking energy: -99.643 Base-Backbone interact. energy: 0.787 local terms energy: -113.409902 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -23.916 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: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -276.645353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.645353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.696571 (E_RNA) where: Base-Base interactions energy: -172.812 where: short stacking energy: -75.901 Base-Backbone interact. energy: 1.047 local terms energy: -104.931678 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. 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: -271.887782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.887782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.905545 (E_RNA) where: Base-Base interactions energy: -179.086 where: short stacking energy: -79.243 Base-Backbone interact. energy: -0.166 local terms energy: -92.653959 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.018 (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: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -490.323040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.323040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.397149 (E_RNA) where: Base-Base interactions energy: -337.009 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.174 local terms energy: -153.213759 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.074 (S_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: -482.331790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.331790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.470497 (E_RNA) where: Base-Base interactions energy: -341.795 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.135 local terms energy: -140.540446 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.139 (S_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: -465.384946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.384946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.396427 (E_RNA) where: Base-Base interactions energy: -323.442 where: short stacking energy: -135.556 Base-Backbone interact. energy: -0.039 local terms energy: -141.915844 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.011 (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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -465.163187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.163187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.350585 (E_RNA) where: Base-Base interactions energy: -314.702 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.009 local terms energy: -150.639218 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.187 (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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -458.166825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.166825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.261196 (E_RNA) where: Base-Base interactions energy: -315.623 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.008 local terms energy: -142.629492 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: 0.094 (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: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -407.461140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.461140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.511426 (E_RNA) where: Base-Base interactions energy: -278.869 where: short stacking energy: -120.952 Base-Backbone interact. energy: -1.197 local terms energy: -127.445595 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -402.330033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.330033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.356111 (E_RNA) where: Base-Base interactions energy: -281.975 where: short stacking energy: -118.002 Base-Backbone interact. energy: -0.339 local terms energy: -120.041949 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.026 (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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -350.370044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.370044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.402940 (E_RNA) where: Base-Base interactions energy: -237.740 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.453 local terms energy: -112.209622 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.033 (S_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: 84 Temperature: 1.300000 Total energy: -286.649855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.649855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.678692 (E_RNA) where: Base-Base interactions energy: -189.836 where: short stacking energy: -89.224 Base-Backbone interact. energy: 0.528 local terms energy: -97.370679 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. 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: -273.013349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.013349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.217984 (E_RNA) where: Base-Base interactions energy: -176.494 where: short stacking energy: -84.288 Base-Backbone interact. energy: 0.918 local terms energy: -97.642298 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -20.879 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: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -479.326828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.326828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.613125 (E_RNA) where: Base-Base interactions energy: -324.632 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.257 local terms energy: -154.724090 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.286 (S_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: -488.805256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.805256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.888935 (E_RNA) where: Base-Base interactions energy: -329.272 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.335 local terms energy: -159.281946 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.084 (S_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: -472.714055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.714055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.797902 (E_RNA) where: Base-Base interactions energy: -328.513 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.327 local terms energy: -143.957912 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -472.398917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.398917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.527067 (E_RNA) where: Base-Base interactions energy: -322.187 where: short stacking energy: -138.363 Base-Backbone interact. energy: -0.321 local terms energy: -150.018458 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -453.673382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.673382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.708216 (E_RNA) where: Base-Base interactions energy: -319.278 where: short stacking energy: -149.584 Base-Backbone interact. energy: -0.072 local terms energy: -134.357335 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.035 (S_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: -394.235477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.235477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.404821 (E_RNA) where: Base-Base interactions energy: -272.872 where: short stacking energy: -124.983 Base-Backbone interact. energy: -0.027 local terms energy: -121.506185 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -391.141694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.141694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.160288 (E_RNA) where: Base-Base interactions energy: -263.463 where: short stacking energy: -115.812 Base-Backbone interact. energy: 0.016 local terms energy: -127.713374 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -329.757666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.757666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.884835 (E_RNA) where: Base-Base interactions energy: -205.209 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.060 local terms energy: -124.616100 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.127 (S_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: 85 Temperature: 1.300000 Total energy: -283.168307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.168307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.223531 (E_RNA) where: Base-Base interactions energy: -176.612 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.772 local terms energy: -105.839364 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. 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: -258.971715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.971715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.231757 (E_RNA) where: Base-Base interactions energy: -167.709 where: short stacking energy: -76.058 Base-Backbone interact. energy: -0.318 local terms energy: -91.205104 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.260 (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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -474.227182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.227182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.556824 (E_RNA) where: Base-Base interactions energy: -319.705 where: short stacking energy: -139.556 Base-Backbone interact. energy: -0.003 local terms energy: -154.848469 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.330 (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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -482.779124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.779124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.854756 (E_RNA) where: Base-Base interactions energy: -329.227 where: short stacking energy: -144.655 Base-Backbone interact. energy: 0.168 local terms energy: -153.795581 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.076 (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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -468.629977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.629977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.663777 (E_RNA) where: Base-Base interactions energy: -328.280 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.057 local terms energy: -140.327051 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -469.629700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.629700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.696178 (E_RNA) where: Base-Base interactions energy: -336.274 where: short stacking energy: -158.623 Base-Backbone interact. energy: 1.781 local terms energy: -135.203020 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.066 (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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -455.840334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.840334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.868361 (E_RNA) where: Base-Base interactions energy: -317.339 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.069 local terms energy: -138.460462 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 0.028 (S_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: -413.744942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.744942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.812005 (E_RNA) where: Base-Base interactions energy: -286.621 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.844 local terms energy: -126.347193 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.067 (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: 86 Temperature: 1.200000 Total energy: -412.761370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.761370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.091042 (E_RNA) where: Base-Base interactions energy: -278.481 where: short stacking energy: -126.507 Base-Backbone interact. energy: -0.098 local terms energy: -134.512155 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.330 (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: 86 Temperature: 1.250000 Total energy: -299.942116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.942116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.158668 (E_RNA) where: Base-Base interactions energy: -206.336 where: short stacking energy: -86.997 Base-Backbone interact. energy: -0.551 local terms energy: -93.271798 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -272.995285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.995285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.996136 (E_RNA) where: Base-Base interactions energy: -173.406 where: short stacking energy: -80.393 Base-Backbone interact. energy: 1.185 local terms energy: -100.774906 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.001 (S_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: 86 Temperature: 1.350000 Total energy: -279.441265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.441265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.726639 (E_RNA) where: Base-Base interactions energy: -190.691 where: short stacking energy: -84.923 Base-Backbone interact. energy: 2.151 local terms energy: -91.185694 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.285 (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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -495.578000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.578000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.660184 (E_RNA) where: Base-Base interactions energy: -339.857 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.356 local terms energy: -155.447100 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -486.231061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.231061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.310768 (E_RNA) where: Base-Base interactions energy: -329.696 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.005 local terms energy: -156.610081 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.080 (S_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: -470.672244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.672244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.727962 (E_RNA) where: Base-Base interactions energy: -322.946 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.485 local terms energy: -147.296417 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.056 (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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -455.526505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.526505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.571523 (E_RNA) where: Base-Base interactions energy: -309.783 where: short stacking energy: -137.321 Base-Backbone interact. energy: -0.223 local terms energy: -145.566363 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.045 (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: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -455.449007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.449007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.524134 (E_RNA) where: Base-Base interactions energy: -311.545 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.293 local terms energy: -143.686057 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.075 (S_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: -384.876283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.876283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.892233 (E_RNA) where: Base-Base interactions energy: -262.470 where: short stacking energy: -122.878 Base-Backbone interact. energy: 0.527 local terms energy: -122.949600 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -398.366417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.366417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.373116 (E_RNA) where: Base-Base interactions energy: -268.243 where: short stacking energy: -118.571 Base-Backbone interact. energy: -0.051 local terms energy: -130.079334 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.007 (S_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: 87 Temperature: 1.250000 Total energy: -286.389320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.389320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.389320 (E_RNA) where: Base-Base interactions energy: -193.704 where: short stacking energy: -87.719 Base-Backbone interact. energy: 0.289 local terms energy: -92.974333 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -348.222363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.222363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.378513 (E_RNA) where: Base-Base interactions energy: -227.063 where: short stacking energy: -111.011 Base-Backbone interact. energy: -1.713 local terms energy: -119.602588 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.156 (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: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -260.764804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.764804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.965169 (E_RNA) where: Base-Base interactions energy: -170.173 where: short stacking energy: -66.537 Base-Backbone interact. energy: -0.364 local terms energy: -90.427999 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -4.274 Dist. restrs. and SS energy: 0.200 (S_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: 88 Temperature: 0.900000 Total energy: -499.617729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.617729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.824958 (E_RNA) where: Base-Base interactions energy: -341.048 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.009 local terms energy: -158.768355 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -485.195054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.195054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.195054 (E_RNA) where: Base-Base interactions energy: -329.525 where: short stacking energy: -153.324 Base-Backbone interact. energy: -1.578 local terms energy: -154.092256 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -470.719028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.719028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.773182 (E_RNA) where: Base-Base interactions energy: -322.364 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.075 local terms energy: -148.334771 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.054 (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: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -470.918537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.918537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.992852 (E_RNA) where: Base-Base interactions energy: -316.034 where: short stacking energy: -146.697 Base-Backbone interact. energy: 0.594 local terms energy: -155.552989 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -446.741139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.741139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.811013 (E_RNA) where: Base-Base interactions energy: -306.395 where: short stacking energy: -140.023 Base-Backbone interact. energy: -0.059 local terms energy: -140.356743 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.070 (S_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: 88 Temperature: 1.150000 Total energy: -414.484532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.484532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.580278 (E_RNA) where: Base-Base interactions energy: -283.079 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.162 local terms energy: -131.338552 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -380.012439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.012439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.054052 (E_RNA) where: Base-Base interactions energy: -266.864 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.795 local terms energy: -112.395142 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.042 (S_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: 88 Temperature: 1.250000 Total energy: -287.902922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.902922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.953918 (E_RNA) where: Base-Base interactions energy: -178.961 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.333 local terms energy: -108.660358 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.051 (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: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -330.985419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.985419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.071002 (E_RNA) where: Base-Base interactions energy: -216.983 where: short stacking energy: -95.029 Base-Backbone interact. energy: 0.529 local terms energy: -114.616463 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.086 (S_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: 88 Temperature: 1.350000 Total energy: -285.168917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.168917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.256110 (E_RNA) where: Base-Base interactions energy: -178.748 where: short stacking energy: -88.514 Base-Backbone interact. energy: 0.844 local terms energy: -107.351869 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.087 (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: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -488.727093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.727093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.727093 (E_RNA) where: Base-Base interactions energy: -336.228 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.731 local terms energy: -151.767941 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -486.611268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.611268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611268 (E_RNA) where: Base-Base interactions energy: -338.167 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.020 local terms energy: -148.424244 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -469.356550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.356550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.407117 (E_RNA) where: Base-Base interactions energy: -323.878 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.252 local terms energy: -145.276418 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.051 (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: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -457.660536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.660536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.689523 (E_RNA) where: Base-Base interactions energy: -323.661 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.002 local terms energy: -134.026796 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.029 (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: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -450.688181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.688181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.881079 (E_RNA) where: Base-Base interactions energy: -303.878 where: short stacking energy: -141.952 Base-Backbone interact. energy: -0.068 local terms energy: -146.935029 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.193 (S_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: 89 Temperature: 1.150000 Total energy: -407.783064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.783064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.835596 (E_RNA) where: Base-Base interactions energy: -273.609 where: short stacking energy: -117.885 Base-Backbone interact. energy: -1.377 local terms energy: -132.849305 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.053 (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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -402.887419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.887419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.908374 (E_RNA) where: Base-Base interactions energy: -278.695 where: short stacking energy: -124.245 Base-Backbone interact. energy: -0.204 local terms energy: -124.009376 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. 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: -310.400468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.400468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.431287 (E_RNA) where: Base-Base interactions energy: -194.001 where: short stacking energy: -88.688 Base-Backbone interact. energy: -0.351 local terms energy: -116.079584 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -306.460825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.460825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.652031 (E_RNA) where: Base-Base interactions energy: -201.855 where: short stacking energy: -88.672 Base-Backbone interact. energy: -0.724 local terms energy: -104.072227 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.191 (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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -308.561480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.561480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.589536 (E_RNA) where: Base-Base interactions energy: -206.866 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.708 local terms energy: -101.015533 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.028 (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: 90 Temperature: 0.900000 Total energy: -490.937028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.937028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.995374 (E_RNA) where: Base-Base interactions energy: -342.971 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.302 local terms energy: -147.721960 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.058 (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: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -480.297767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.297767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.387640 (E_RNA) where: Base-Base interactions energy: -329.677 where: short stacking energy: -152.200 Base-Backbone interact. energy: -1.171 local terms energy: -149.539619 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.090 (S_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: 90 Temperature: 1.000000 Total energy: -484.401524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.401524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.401524 (E_RNA) where: Base-Base interactions energy: -332.467 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.283 local terms energy: -151.651587 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -456.437635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.437635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.462264 (E_RNA) where: Base-Base interactions energy: -316.393 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.099 local terms energy: -139.970204 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -419.125959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.125959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.321156 (E_RNA) where: Base-Base interactions energy: -284.113 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.127 local terms energy: -135.081957 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -34.155 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -410.026683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.026683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.243545 (E_RNA) where: Base-Base interactions energy: -269.965 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.009 local terms energy: -140.269051 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -402.553151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.553151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.617730 (E_RNA) where: Base-Base interactions energy: -276.475 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.157 local terms energy: -125.985819 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -33.249 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -279.269228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.269228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.345104 (E_RNA) where: Base-Base interactions energy: -187.853 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.223 local terms energy: -91.268712 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 0.076 (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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -313.420783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.420783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.680397 (E_RNA) where: Base-Base interactions energy: -196.745 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.104 local terms energy: -116.831696 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.260 (S_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: 90 Temperature: 1.350000 Total energy: -312.527801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.527801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.637764 (E_RNA) where: Base-Base interactions energy: -217.876 where: short stacking energy: -91.768 Base-Backbone interact. energy: -0.550 local terms energy: -94.211452 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -490.465874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.465874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.465874 (E_RNA) where: Base-Base interactions energy: -336.652 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.003 local terms energy: -153.810283 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -491.290644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.290644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.367387 (E_RNA) where: Base-Base interactions energy: -333.876 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.029 local terms energy: -157.462009 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.077 (S_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: 91 Temperature: 1.000000 Total energy: -472.500128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.500128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.548748 (E_RNA) where: Base-Base interactions energy: -326.842 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.858 local terms energy: -144.849636 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -460.656228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.656228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.049821 (E_RNA) where: Base-Base interactions energy: -313.604 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.031 local terms energy: -147.414856 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.394 (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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -415.867972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.867972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.899797 (E_RNA) where: Base-Base interactions energy: -287.704 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.124 local terms energy: -128.071809 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.032 (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: 91 Temperature: 1.150000 Total energy: -424.033899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.033899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.104838 (E_RNA) where: Base-Base interactions energy: -309.597 where: short stacking energy: -132.364 Base-Backbone interact. energy: -0.084 local terms energy: -114.424132 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -392.566038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.566038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.566038 (E_RNA) where: Base-Base interactions energy: -268.720 where: short stacking energy: -122.330 Base-Backbone interact. energy: -0.067 local terms energy: -123.778333 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -354.576513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.576513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.638222 (E_RNA) where: Base-Base interactions energy: -232.995 where: short stacking energy: -113.402 Base-Backbone interact. energy: -0.123 local terms energy: -121.520292 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -298.176429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.176429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.215397 (E_RNA) where: Base-Base interactions energy: -198.800 where: short stacking energy: -97.678 Base-Backbone interact. energy: -0.079 local terms energy: -99.336927 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.039 (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: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -289.786278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.786278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.869017 (E_RNA) where: Base-Base interactions energy: -187.081 where: short stacking energy: -87.751 Base-Backbone interact. energy: -0.343 local terms energy: -102.445278 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -487.463463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.463463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.522288 (E_RNA) where: Base-Base interactions energy: -336.343 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.007 local terms energy: -151.172112 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.059 (S_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: 92 Temperature: 0.950000 Total energy: -480.281288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.281288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.299525 (E_RNA) where: Base-Base interactions energy: -323.784 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.032 local terms energy: -156.483609 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.018 (S_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: 92 Temperature: 1.000000 Total energy: -483.814029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.814029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.871420 (E_RNA) where: Base-Base interactions energy: -334.549 where: short stacking energy: -148.905 Base-Backbone interact. energy: 0.652 local terms energy: -149.974995 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -45.619 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: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -451.168680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.168680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.265954 (E_RNA) where: Base-Base interactions energy: -317.990 where: short stacking energy: -137.735 Base-Backbone interact. energy: -0.059 local terms energy: -133.216697 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -43.088 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: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -422.787150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.787150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.859678 (E_RNA) where: Base-Base interactions energy: -288.399 where: short stacking energy: -130.151 Base-Backbone interact. energy: -0.046 local terms energy: -134.415503 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.073 (S_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: 92 Temperature: 1.150000 Total energy: -411.993747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.993747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.198487 (E_RNA) where: Base-Base interactions energy: -279.575 where: short stacking energy: -127.044 Base-Backbone interact. energy: -0.891 local terms energy: -131.732420 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.413 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -398.519287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.519287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.655652 (E_RNA) where: Base-Base interactions energy: -267.304 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.099 local terms energy: -131.252730 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -378.280496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.280496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.442258 (E_RNA) where: Base-Base interactions energy: -263.693 where: short stacking energy: -113.821 Base-Backbone interact. energy: -0.874 local terms energy: -113.874966 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.162 (S_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: 92 Temperature: 1.300000 Total energy: -283.602194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.602194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.708990 (E_RNA) where: Base-Base interactions energy: -184.235 where: short stacking energy: -92.132 Base-Backbone interact. energy: -0.828 local terms energy: -98.646601 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.107 (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: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -275.930305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.930305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.107815 (E_RNA) where: Base-Base interactions energy: -188.614 where: short stacking energy: -89.501 Base-Backbone interact. energy: -0.329 local terms energy: -87.164139 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -488.860349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.860349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.940656 (E_RNA) where: Base-Base interactions energy: -330.637 where: short stacking energy: -150.275 Base-Backbone interact. energy: -1.555 local terms energy: -156.748823 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -481.856104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.856104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.892054 (E_RNA) where: Base-Base interactions energy: -323.633 where: short stacking energy: -145.385 Base-Backbone interact. energy: -1.266 local terms energy: -156.992910 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.036 (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: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -472.101274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.101274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.240676 (E_RNA) where: Base-Base interactions energy: -324.592 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.096 local terms energy: -147.553050 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -411.045961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.045961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.111990 (E_RNA) where: Base-Base interactions energy: -285.909 where: short stacking energy: -127.626 Base-Backbone interact. energy: -0.011 local terms energy: -125.191899 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.066 (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: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -411.087298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.087298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.106301 (E_RNA) where: Base-Base interactions energy: -283.502 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.217 local terms energy: -127.387412 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.019 (S_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: -436.529171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.529171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.568625 (E_RNA) where: Base-Base interactions energy: -311.279 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.308 local terms energy: -124.981963 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.039 (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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -374.259415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.259415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.329654 (E_RNA) where: Base-Base interactions energy: -256.637 where: short stacking energy: -114.565 Base-Backbone interact. energy: -0.357 local terms energy: -117.335739 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -319.719999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.719999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.719999 (E_RNA) where: Base-Base interactions energy: -197.154 where: short stacking energy: -92.216 Base-Backbone interact. energy: 0.269 local terms energy: -122.834841 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -312.149735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.149735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.323511 (E_RNA) where: Base-Base interactions energy: -200.374 where: short stacking energy: -93.826 Base-Backbone interact. energy: -0.589 local terms energy: -111.360807 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -25.769 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -268.266000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.266000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.482725 (E_RNA) where: Base-Base interactions energy: -177.281 where: short stacking energy: -80.267 Base-Backbone interact. energy: 0.034 local terms energy: -91.235823 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.217 (S_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: 94 Temperature: 0.900000 Total energy: -489.297765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.297765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.310113 (E_RNA) where: Base-Base interactions energy: -329.711 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.227 local terms energy: -159.372716 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.012 (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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -476.249010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.249010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.252180 (E_RNA) where: Base-Base interactions energy: -323.723 where: short stacking energy: -147.226 Base-Backbone interact. energy: -0.863 local terms energy: -151.665569 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -476.236977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.236977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.268486 (E_RNA) where: Base-Base interactions energy: -324.508 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.639 local terms energy: -151.121795 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -429.405234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.405234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.511381 (E_RNA) where: Base-Base interactions energy: -287.302 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.235 local terms energy: -141.974224 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.106 (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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -448.732832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.732832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.790788 (E_RNA) where: Base-Base interactions energy: -312.979 where: short stacking energy: -134.382 Base-Backbone interact. energy: -0.637 local terms energy: -135.174751 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.058 (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: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -405.797975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.797975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.886304 (E_RNA) where: Base-Base interactions energy: -269.497 where: short stacking energy: -126.361 Base-Backbone interact. energy: -0.252 local terms energy: -136.137399 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.088 (S_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: 94 Temperature: 1.200000 Total energy: -348.756458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.756458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.816014 (E_RNA) where: Base-Base interactions energy: -235.758 where: short stacking energy: -106.918 Base-Backbone interact. energy: -0.291 local terms energy: -112.766299 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.060 (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: 94 Temperature: 1.250000 Total energy: -327.270738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.270738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.912639 (E_RNA) where: Base-Base interactions energy: -211.294 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.594 local terms energy: -116.024168 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -23.275 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -295.551592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.551592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.633603 (E_RNA) where: Base-Base interactions energy: -192.802 where: short stacking energy: -83.726 Base-Backbone interact. energy: -0.275 local terms energy: -102.557396 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.082 (S_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: 94 Temperature: 1.350000 Total energy: -284.678098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.678098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.020296 (E_RNA) where: Base-Base interactions energy: -180.720 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.145 local terms energy: -104.155360 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.342 (S_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: 95 Temperature: 0.900000 Total energy: -493.120021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.120021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.208336 (E_RNA) where: Base-Base interactions energy: -344.841 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.257 local terms energy: -148.110044 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.088 (S_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: 95 Temperature: 0.950000 Total energy: -491.168789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.168789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.263478 (E_RNA) where: Base-Base interactions energy: -341.033 where: short stacking energy: -152.066 Base-Backbone interact. energy: -1.109 local terms energy: -149.121861 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.095 (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: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -470.225783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.225783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.326610 (E_RNA) where: Base-Base interactions energy: -311.896 where: short stacking energy: -136.101 Base-Backbone interact. energy: -0.205 local terms energy: -158.224939 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.101 (S_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: 95 Temperature: 1.050000 Total energy: -468.585401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.585401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.737029 (E_RNA) where: Base-Base interactions energy: -321.344 where: short stacking energy: -146.896 Base-Backbone interact. energy: -0.044 local terms energy: -147.348804 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -424.992134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.992134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.039105 (E_RNA) where: Base-Base interactions energy: -285.559 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.328 local terms energy: -139.151516 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -410.444816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.444816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.492804 (E_RNA) where: Base-Base interactions energy: -281.026 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.104 local terms energy: -129.363069 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -342.917386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.917386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.935435 (E_RNA) where: Base-Base interactions energy: -221.429 where: short stacking energy: -105.567 Base-Backbone interact. energy: -0.037 local terms energy: -121.468859 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -320.281032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.281032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.829099 (E_RNA) where: Base-Base interactions energy: -198.012 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.603 local terms energy: -122.214474 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.548 (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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -298.735832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.735832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.914060 (E_RNA) where: Base-Base interactions energy: -200.248 where: short stacking energy: -104.592 Base-Backbone interact. energy: -0.069 local terms energy: -98.597441 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.178 (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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -304.662545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.662545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.265695 (E_RNA) where: Base-Base interactions energy: -199.043 where: short stacking energy: -89.637 Base-Backbone interact. energy: -1.010 local terms energy: -105.213085 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -19.004 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: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -483.508411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.508411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.615018 (E_RNA) where: Base-Base interactions energy: -328.776 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.008 local terms energy: -154.830529 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.107 (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: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -475.381883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.381883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.536669 (E_RNA) where: Base-Base interactions energy: -328.933 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.847 local terms energy: -145.756997 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.155 (S_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: 96 Temperature: 1.000000 Total energy: -473.077679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.077679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.132590 (E_RNA) where: Base-Base interactions energy: -325.023 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.003 local terms energy: -148.107114 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -469.334913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.334913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.695885 (E_RNA) where: Base-Base interactions energy: -320.829 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.093 local terms energy: -148.774305 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -418.253778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.253778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.577350 (E_RNA) where: Base-Base interactions energy: -278.699 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.192 local terms energy: -139.686217 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -33.267 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -425.301342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.301342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.409774 (E_RNA) where: Base-Base interactions energy: -284.778 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.869 local terms energy: -139.762423 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.108 (S_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: -323.587987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.587987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.711709 (E_RNA) where: Base-Base interactions energy: -200.750 where: short stacking energy: -103.515 Base-Backbone interact. energy: -0.360 local terms energy: -122.601363 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -295.907397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.907397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.938842 (E_RNA) where: Base-Base interactions energy: -188.038 where: short stacking energy: -93.549 Base-Backbone interact. energy: -1.555 local terms energy: -106.345505 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.031 (S_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: 96 Temperature: 1.300000 Total energy: -322.546951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.546951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.703172 (E_RNA) where: Base-Base interactions energy: -218.305 where: short stacking energy: -98.507 Base-Backbone interact. energy: 0.796 local terms energy: -105.194417 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.156 (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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -281.609060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.609060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.884977 (E_RNA) where: Base-Base interactions energy: -185.673 where: short stacking energy: -87.203 Base-Backbone interact. energy: -1.304 local terms energy: -94.907886 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.276 (S_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: 97 Temperature: 0.900000 Total energy: -497.439792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.439792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.439792 (E_RNA) where: Base-Base interactions energy: -342.291 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.042 local terms energy: -155.106279 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -485.197701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.197701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.197701 (E_RNA) where: Base-Base interactions energy: -329.014 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.172 local terms energy: -156.012014 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -481.662553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.662553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.781061 (E_RNA) where: Base-Base interactions energy: -338.017 where: short stacking energy: -149.455 Base-Backbone interact. energy: -0.291 local terms energy: -143.472607 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.119 (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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -460.961783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.961783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.021477 (E_RNA) where: Base-Base interactions energy: -318.842 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.294 local terms energy: -141.884725 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.060 (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: 97 Temperature: 1.100000 Total energy: -422.610539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.610539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.762527 (E_RNA) where: Base-Base interactions energy: -275.492 where: short stacking energy: -120.722 Base-Backbone interact. energy: -0.343 local terms energy: -146.927481 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.152 (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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -404.883276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.883276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.010084 (E_RNA) where: Base-Base interactions energy: -273.367 where: short stacking energy: -127.399 Base-Backbone interact. energy: -0.037 local terms energy: -131.606561 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.127 (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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -305.808877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.808877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.863630 (E_RNA) where: Base-Base interactions energy: -205.050 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.337 local terms energy: -100.476580 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.055 (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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -324.498203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.498203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.748344 (E_RNA) where: Base-Base interactions energy: -208.911 where: short stacking energy: -98.326 Base-Backbone interact. energy: -0.797 local terms energy: -115.040569 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.250 (S_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: 97 Temperature: 1.300000 Total energy: -290.714251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.714251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.815961 (E_RNA) where: Base-Base interactions energy: -187.487 where: short stacking energy: -91.860 Base-Backbone interact. energy: -0.151 local terms energy: -103.178151 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.102 (S_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: 97 Temperature: 1.350000 Total energy: -282.257953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.257953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.308249 (E_RNA) where: Base-Base interactions energy: -183.985 where: short stacking energy: -84.794 Base-Backbone interact. energy: -0.025 local terms energy: -98.298140 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.050 (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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -488.543002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.543002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.578724 (E_RNA) where: Base-Base interactions energy: -337.735 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.176 local terms energy: -150.667606 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.036 (S_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: 98 Temperature: 0.950000 Total energy: -488.866399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.866399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.896973 (E_RNA) where: Base-Base interactions energy: -331.200 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.292 local terms energy: -157.404898 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.031 (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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -477.856160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.856160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.074122 (E_RNA) where: Base-Base interactions energy: -322.776 where: short stacking energy: -149.080 Base-Backbone interact. energy: -0.593 local terms energy: -154.705035 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.218 (S_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: 98 Temperature: 1.050000 Total energy: -471.503901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.503901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.526867 (E_RNA) where: Base-Base interactions energy: -325.883 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.262 local terms energy: -145.381738 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.023 (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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -422.840790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.840790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.954965 (E_RNA) where: Base-Base interactions energy: -286.966 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.424 local terms energy: -135.565136 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -416.287964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.287964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.287964 (E_RNA) where: Base-Base interactions energy: -272.058 where: short stacking energy: -122.684 Base-Backbone interact. energy: 0.614 local terms energy: -144.844481 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -348.176093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.176093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.226827 (E_RNA) where: Base-Base interactions energy: -225.401 where: short stacking energy: -115.369 Base-Backbone interact. energy: 0.146 local terms energy: -122.971938 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.051 (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: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -303.861415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.861415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.913741 (E_RNA) where: Base-Base interactions energy: -195.194 where: short stacking energy: -92.164 Base-Backbone interact. energy: -0.285 local terms energy: -108.434195 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -284.669120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.669120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.930822 (E_RNA) where: Base-Base interactions energy: -183.627 where: short stacking energy: -86.946 Base-Backbone interact. energy: -0.383 local terms energy: -100.921096 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.262 (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: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -278.038133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.038133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.136426 (E_RNA) where: Base-Base interactions energy: -180.207 where: short stacking energy: -80.822 Base-Backbone interact. energy: -0.324 local terms energy: -97.605482 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.098 (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: 99 Temperature: 0.900000 Total energy: -487.638856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.638856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.638856 (E_RNA) where: Base-Base interactions energy: -340.532 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.168 local terms energy: -146.938491 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -486.445941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.445941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.537948 (E_RNA) where: Base-Base interactions energy: -327.765 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.007 local terms energy: -158.765835 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.092 (S_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: 99 Temperature: 1.000000 Total energy: -475.607926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.607926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.684270 (E_RNA) where: Base-Base interactions energy: -328.973 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.101 local terms energy: -146.610271 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.076 (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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -460.652285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.662694 (E_RNA) where: Base-Base interactions energy: -310.341 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.123 local terms energy: -150.198729 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -413.552398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.552398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.610746 (E_RNA) where: Base-Base interactions energy: -277.416 where: short stacking energy: -120.540 Base-Backbone interact. energy: 0.588 local terms energy: -136.782170 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.058 (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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -406.826296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.826296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.896468 (E_RNA) where: Base-Base interactions energy: -276.002 where: short stacking energy: -122.751 Base-Backbone interact. energy: -0.025 local terms energy: -130.869757 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -335.020263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.020263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.025908 (E_RNA) where: Base-Base interactions energy: -217.833 where: short stacking energy: -96.718 Base-Backbone interact. energy: -1.860 local terms energy: -115.332449 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -294.783463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.783463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.994651 (E_RNA) where: Base-Base interactions energy: -191.938 where: short stacking energy: -75.572 Base-Backbone interact. energy: -0.780 local terms energy: -102.276137 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -12.806 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -288.960542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.960542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.090321 (E_RNA) where: Base-Base interactions energy: -180.803 where: short stacking energy: -89.881 Base-Backbone interact. energy: -1.373 local terms energy: -106.914338 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.130 (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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -289.785624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.785624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.068244 (E_RNA) where: Base-Base interactions energy: -190.426 where: short stacking energy: -81.717 Base-Backbone interact. energy: -0.274 local terms energy: -99.368261 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.283 (S_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: 100 Temperature: 0.900000 Total energy: -498.785543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.785543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.839011 (E_RNA) where: Base-Base interactions energy: -341.210 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.011 local terms energy: -157.618175 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.053 (S_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: 100 Temperature: 0.950000 Total energy: -493.390853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.390853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.397340 (E_RNA) where: Base-Base interactions energy: -330.107 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.001 local terms energy: -163.289958 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.006 (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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -477.532767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.532767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.597685 (E_RNA) where: Base-Base interactions energy: -333.291 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.046 local terms energy: -144.260513 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -44.984 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -462.035969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.035969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.054494 (E_RNA) where: Base-Base interactions energy: -324.306 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.045 local terms energy: -137.703549 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.019 (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: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -405.466488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.466488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.595965 (E_RNA) where: Base-Base interactions energy: -283.143 where: short stacking energy: -132.214 Base-Backbone interact. energy: 1.391 local terms energy: -123.844312 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -417.743976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.743976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.793914 (E_RNA) where: Base-Base interactions energy: -279.608 where: short stacking energy: -127.946 Base-Backbone interact. energy: -0.001 local terms energy: -138.185063 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -354.683130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.683130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.901236 (E_RNA) where: Base-Base interactions energy: -227.715 where: short stacking energy: -111.716 Base-Backbone interact. energy: 1.576 local terms energy: -128.762465 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -316.547711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.547711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.597574 (E_RNA) where: Base-Base interactions energy: -208.820 where: short stacking energy: -92.982 Base-Backbone interact. energy: 1.359 local terms energy: -109.136810 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.050 (S_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: 100 Temperature: 1.300000 Total energy: -291.849001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.849001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.874414 (E_RNA) where: Base-Base interactions energy: -199.629 where: short stacking energy: -95.619 Base-Backbone interact. energy: 0.854 local terms energy: -93.099664 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -272.326814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.326814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.530823 (E_RNA) where: Base-Base interactions energy: -185.275 where: short stacking energy: -76.605 Base-Backbone interact. energy: -0.564 local terms energy: -86.691153 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -12.376 Dist. restrs. and SS energy: 0.204 (S_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: 101 Temperature: 0.900000 Total energy: -494.934663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.934663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.955306 (E_RNA) where: Base-Base interactions energy: -335.479 where: short stacking energy: -150.971 Base-Backbone interact. energy: -1.093 local terms energy: -158.384267 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.021 (S_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: 101 Temperature: 0.950000 Total energy: -479.022054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.022054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.110327 (E_RNA) where: Base-Base interactions energy: -333.723 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.410 local terms energy: -144.977705 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.088 (S_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: 101 Temperature: 1.000000 Total energy: -471.004151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.004151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.045895 (E_RNA) where: Base-Base interactions energy: -319.276 where: short stacking energy: -145.046 Base-Backbone interact. energy: -0.008 local terms energy: -151.762217 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.042 (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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -467.235871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.235871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.248027 (E_RNA) where: Base-Base interactions energy: -329.229 where: short stacking energy: -141.385 Base-Backbone interact. energy: -0.066 local terms energy: -137.953735 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -445.964657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.964657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.261422 (E_RNA) where: Base-Base interactions energy: -317.391 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.040 local terms energy: -128.830331 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -421.930366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.930366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.971362 (E_RNA) where: Base-Base interactions energy: -281.245 where: short stacking energy: -126.897 Base-Backbone interact. energy: -1.036 local terms energy: -139.690129 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.041 (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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -346.816691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.816691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.894675 (E_RNA) where: Base-Base interactions energy: -223.428 where: short stacking energy: -105.908 Base-Backbone interact. energy: -0.092 local terms energy: -123.373901 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -341.505794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.505794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.672868 (E_RNA) where: Base-Base interactions energy: -226.454 where: short stacking energy: -97.381 Base-Backbone interact. energy: -0.176 local terms energy: -115.042904 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.167 (S_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: 101 Temperature: 1.300000 Total energy: -303.713329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.713329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.837691 (E_RNA) where: Base-Base interactions energy: -199.809 where: short stacking energy: -96.776 Base-Backbone interact. energy: -0.346 local terms energy: -103.682471 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.124 (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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -282.730881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.730881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.830989 (E_RNA) where: Base-Base interactions energy: -177.572 where: short stacking energy: -83.251 Base-Backbone interact. energy: -0.662 local terms energy: -104.597269 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -12.078 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: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -490.783503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.783503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.783503 (E_RNA) where: Base-Base interactions energy: -337.039 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.001 local terms energy: -153.743605 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -488.879414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.879414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.968722 (E_RNA) where: Base-Base interactions energy: -331.308 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.029 local terms energy: -157.631405 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.089 (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: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -480.107753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.107753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.524911 (E_RNA) where: Base-Base interactions energy: -321.712 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.291 local terms energy: -158.521939 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.417 (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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -465.063472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.063472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.288632 (E_RNA) where: Base-Base interactions energy: -314.394 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.003 local terms energy: -150.891617 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -43.534 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: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -452.706852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.706852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.018977 (E_RNA) where: Base-Base interactions energy: -321.768 where: short stacking energy: -143.681 Base-Backbone interact. energy: 0.628 local terms energy: -131.878984 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -38.844 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -430.072203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.072203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.320354 (E_RNA) where: Base-Base interactions energy: -294.283 where: short stacking energy: -135.383 Base-Backbone interact. energy: -0.273 local terms energy: -135.763465 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -41.784 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -369.678721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.678721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.700285 (E_RNA) where: Base-Base interactions energy: -250.549 where: short stacking energy: -102.103 Base-Backbone interact. energy: -0.644 local terms energy: -118.507611 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.022 (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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -335.251748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.251748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.448171 (E_RNA) where: Base-Base interactions energy: -227.725 where: short stacking energy: -108.106 Base-Backbone interact. energy: -0.032 local terms energy: -107.691731 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.196 (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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -281.673513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.673513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.410772 (E_RNA) where: Base-Base interactions energy: -180.166 where: short stacking energy: -83.502 Base-Backbone interact. energy: 0.340 local terms energy: -102.584659 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -22.013 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: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -294.014627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.014627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.063651 (E_RNA) where: Base-Base interactions energy: -196.570 where: short stacking energy: -80.018 Base-Backbone interact. energy: -0.069 local terms energy: -97.424623 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -497.286733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.286733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.314987 (E_RNA) where: Base-Base interactions energy: -342.716 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.651 local terms energy: -153.948376 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.028 (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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -477.920265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.920265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.164400 (E_RNA) where: Base-Base interactions energy: -331.897 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.269 local terms energy: -145.998851 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.244 (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: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -473.352452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.352452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.550278 (E_RNA) where: Base-Base interactions energy: -324.805 where: short stacking energy: -155.067 Base-Backbone interact. energy: -1.149 local terms energy: -147.596797 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.198 (S_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: 103 Temperature: 1.050000 Total energy: -476.842397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.842397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.843332 (E_RNA) where: Base-Base interactions energy: -330.687 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.001 local terms energy: -146.154859 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.001 (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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -456.015702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.015702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.034904 (E_RNA) where: Base-Base interactions energy: -314.910 where: short stacking energy: -146.734 Base-Backbone interact. energy: -0.005 local terms energy: -141.120559 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.019 (S_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: -412.896032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.896032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.948837 (E_RNA) where: Base-Base interactions energy: -283.400 where: short stacking energy: -123.180 Base-Backbone interact. energy: -0.393 local terms energy: -129.155016 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.053 (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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -397.971441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.971441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.986495 (E_RNA) where: Base-Base interactions energy: -284.119 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.131 local terms energy: -113.736567 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -327.794746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.794746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.925409 (E_RNA) where: Base-Base interactions energy: -218.165 where: short stacking energy: -103.744 Base-Backbone interact. energy: -0.770 local terms energy: -108.991187 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.131 (S_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: 103 Temperature: 1.300000 Total energy: -287.300596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.300596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.604816 (E_RNA) where: Base-Base interactions energy: -177.688 where: short stacking energy: -82.654 Base-Backbone interact. energy: -0.597 local terms energy: -109.319909 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -13.382 Dist. restrs. and SS energy: 0.304 (S_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: 103 Temperature: 1.350000 Total energy: -278.414465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.414465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.517882 (E_RNA) where: Base-Base interactions energy: -186.559 where: short stacking energy: -72.729 Base-Backbone interact. energy: -0.637 local terms energy: -91.322299 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.103 (S_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: 104 Temperature: 0.900000 Total energy: -480.410778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.410778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.431584 (E_RNA) where: Base-Base interactions energy: -331.718 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.448 local terms energy: -148.265934 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.021 (S_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: -482.457402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.457402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.516429 (E_RNA) where: Base-Base interactions energy: -331.628 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.658 local terms energy: -150.230748 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.059 (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: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -474.205960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.205960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.522035 (E_RNA) where: Base-Base interactions energy: -313.802 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.419 local terms energy: -160.301281 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -46.773 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -460.574294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.574294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.574294 (E_RNA) where: Base-Base interactions energy: -312.723 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.724 local terms energy: -147.127239 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -421.675859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.675859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.798158 (E_RNA) where: Base-Base interactions energy: -287.017 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.518 local terms energy: -134.264083 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.122 (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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -390.983467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.983467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.086414 (E_RNA) where: Base-Base interactions energy: -271.557 where: short stacking energy: -123.634 Base-Backbone interact. energy: -0.250 local terms energy: -119.279159 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -400.094963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.094963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.329524 (E_RNA) where: Base-Base interactions energy: -277.172 where: short stacking energy: -129.890 Base-Backbone interact. energy: -0.671 local terms energy: -122.486990 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -335.877176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.877176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.911432 (E_RNA) where: Base-Base interactions energy: -215.138 where: short stacking energy: -108.524 Base-Backbone interact. energy: -0.126 local terms energy: -120.646932 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.034 (S_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: 104 Temperature: 1.300000 Total energy: -298.366594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.366594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.502210 (E_RNA) where: Base-Base interactions energy: -195.918 where: short stacking energy: -96.279 Base-Backbone interact. energy: -0.210 local terms energy: -102.374283 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.136 (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: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -280.873395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.873395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.058134 (E_RNA) where: Base-Base interactions energy: -181.938 where: short stacking energy: -87.659 Base-Backbone interact. energy: -0.176 local terms energy: -98.944583 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.185 (S_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: 105 Temperature: 0.900000 Total energy: -485.473384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.473384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.552242 (E_RNA) where: Base-Base interactions energy: -335.999 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.005 local terms energy: -149.547891 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.079 (S_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: 105 Temperature: 0.950000 Total energy: -486.210171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.210171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.345282 (E_RNA) where: Base-Base interactions energy: -331.095 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.025 local terms energy: -155.225186 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 0.135 (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: 105 Temperature: 1.000000 Total energy: -466.040226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.040226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.389402 (E_RNA) where: Base-Base interactions energy: -323.477 where: short stacking energy: -151.479 Base-Backbone interact. energy: 1.015 local terms energy: -143.927900 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.349 (S_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: 105 Temperature: 1.050000 Total energy: -448.525950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.525950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.595641 (E_RNA) where: Base-Base interactions energy: -303.194 where: short stacking energy: -134.604 Base-Backbone interact. energy: -0.043 local terms energy: -145.358919 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.070 (S_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: 105 Temperature: 1.100000 Total energy: -432.599902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.599902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.722787 (E_RNA) where: Base-Base interactions energy: -300.584 where: short stacking energy: -136.213 Base-Backbone interact. energy: -1.067 local terms energy: -131.071883 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -395.138050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.138050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.469943 (E_RNA) where: Base-Base interactions energy: -257.468 where: short stacking energy: -115.066 Base-Backbone interact. energy: -0.703 local terms energy: -137.298489 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.332 (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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -368.552936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.552936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.607318 (E_RNA) where: Base-Base interactions energy: -264.614 where: short stacking energy: -109.427 Base-Backbone interact. energy: -0.102 local terms energy: -103.890934 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -328.336418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.336418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.803043 (E_RNA) where: Base-Base interactions energy: -221.665 where: short stacking energy: -99.793 Base-Backbone interact. energy: -1.812 local terms energy: -105.326196 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.467 (S_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: 105 Temperature: 1.300000 Total energy: -323.343026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.343026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.511523 (E_RNA) where: Base-Base interactions energy: -213.352 where: short stacking energy: -97.699 Base-Backbone interact. energy: 0.326 local terms energy: -110.485687 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.168 (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: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -264.045004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.045004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.133543 (E_RNA) where: Base-Base interactions energy: -166.163 where: short stacking energy: -77.991 Base-Backbone interact. energy: -0.805 local terms energy: -97.166128 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.089 (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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -485.387544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.387544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.387733 (E_RNA) where: Base-Base interactions energy: -335.803 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.001 local terms energy: -149.583603 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -484.366398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.366398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.467652 (E_RNA) where: Base-Base interactions energy: -336.081 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.159 local terms energy: -148.227864 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.101 (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: 106 Temperature: 1.000000 Total energy: -480.453551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.453551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.547741 (E_RNA) where: Base-Base interactions energy: -330.333 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.642 local terms energy: -149.571906 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.094 (S_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: 106 Temperature: 1.050000 Total energy: -438.503285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.503285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.891687 (E_RNA) where: Base-Base interactions energy: -300.445 where: short stacking energy: -129.142 Base-Backbone interact. energy: -0.583 local terms energy: -137.863693 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.388 (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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -429.015786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.015786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.201751 (E_RNA) where: Base-Base interactions energy: -291.793 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.723 local terms energy: -136.686273 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.186 (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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -402.464340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.464340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.634476 (E_RNA) where: Base-Base interactions energy: -272.830 where: short stacking energy: -116.021 Base-Backbone interact. energy: -0.050 local terms energy: -129.754400 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -424.792629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.792629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.928100 (E_RNA) where: Base-Base interactions energy: -288.152 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.117 local terms energy: -136.659063 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 0.135 (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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -325.482820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.482820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.542293 (E_RNA) where: Base-Base interactions energy: -213.113 where: short stacking energy: -94.077 Base-Backbone interact. energy: 0.243 local terms energy: -112.672216 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.059 (S_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: -280.789526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.789526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.110533 (E_RNA) where: Base-Base interactions energy: -182.101 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.435 local terms energy: -98.575036 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.321 (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: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -307.125902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.125902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.441237 (E_RNA) where: Base-Base interactions energy: -201.765 where: short stacking energy: -92.697 Base-Backbone interact. energy: -0.740 local terms energy: -104.936775 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. 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: -492.752594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.752594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.771382 (E_RNA) where: Base-Base interactions energy: -340.915 where: short stacking energy: -157.839 Base-Backbone interact. energy: -1.026 local terms energy: -150.830474 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.019 (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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -484.821910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.821910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.859512 (E_RNA) where: Base-Base interactions energy: -329.134 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.012 local terms energy: -155.713740 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.038 (S_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: -474.718907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.718907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.994250 (E_RNA) where: Base-Base interactions energy: -325.172 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.082 local terms energy: -149.739376 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -43.399 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: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -466.662133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.662133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.892321 (E_RNA) where: Base-Base interactions energy: -322.934 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.020 local terms energy: -143.938712 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.230 (S_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: 107 Temperature: 1.100000 Total energy: -415.161283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.161283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.179724 (E_RNA) where: Base-Base interactions energy: -277.733 where: short stacking energy: -132.279 Base-Backbone interact. energy: -0.208 local terms energy: -137.238809 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -446.496807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.496807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.560829 (E_RNA) where: Base-Base interactions energy: -308.683 where: short stacking energy: -144.033 Base-Backbone interact. energy: -0.003 local terms energy: -137.874810 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -380.343394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.343394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.346704 (E_RNA) where: Base-Base interactions energy: -256.677 where: short stacking energy: -115.328 Base-Backbone interact. energy: -0.584 local terms energy: -123.086346 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.003 (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: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -340.203900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.203900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.330119 (E_RNA) where: Base-Base interactions energy: -231.198 where: short stacking energy: -99.728 Base-Backbone interact. energy: -1.537 local terms energy: -107.594746 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.126 (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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -297.887769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.887769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.887769 (E_RNA) where: Base-Base interactions energy: -193.784 where: short stacking energy: -87.408 Base-Backbone interact. energy: 1.065 local terms energy: -105.168623 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -329.564272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.564272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.689483 (E_RNA) where: Base-Base interactions energy: -213.138 where: short stacking energy: -104.438 Base-Backbone interact. energy: -1.008 local terms energy: -115.543519 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.125 (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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -490.361644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.361644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.397056 (E_RNA) where: Base-Base interactions energy: -332.689 where: short stacking energy: -157.736 Base-Backbone interact. energy: 0.394 local terms energy: -158.102771 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.035 (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: 108 Temperature: 0.950000 Total energy: -487.888417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.888417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.960580 (E_RNA) where: Base-Base interactions energy: -337.501 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.001 local terms energy: -150.457887 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.072 (S_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: -476.490546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.490546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.606420 (E_RNA) where: Base-Base interactions energy: -325.370 where: short stacking energy: -145.677 Base-Backbone interact. energy: -0.426 local terms energy: -150.810540 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.116 (S_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: 108 Temperature: 1.050000 Total energy: -467.336192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.336192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.417760 (E_RNA) where: Base-Base interactions energy: -323.342 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.452 local terms energy: -143.623957 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.082 (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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -454.791005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.791005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.915895 (E_RNA) where: Base-Base interactions energy: -314.092 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.031 local terms energy: -140.792798 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.125 (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: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -403.927423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.927423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.334510 (E_RNA) where: Base-Base interactions energy: -283.402 where: short stacking energy: -131.787 Base-Backbone interact. energy: -0.030 local terms energy: -120.902370 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -394.252748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.252748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.307664 (E_RNA) where: Base-Base interactions energy: -273.769 where: short stacking energy: -123.982 Base-Backbone interact. energy: 0.065 local terms energy: -120.603716 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.055 (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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -362.634205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.634205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.647919 (E_RNA) where: Base-Base interactions energy: -246.842 where: short stacking energy: -120.451 Base-Backbone interact. energy: -0.162 local terms energy: -115.643590 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 0.014 (S_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: 108 Temperature: 1.300000 Total energy: -310.192796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.192796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.335523 (E_RNA) where: Base-Base interactions energy: -200.298 where: short stacking energy: -85.554 Base-Backbone interact. energy: 1.343 local terms energy: -111.380716 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.143 (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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -313.756892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.756892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.055649 (E_RNA) where: Base-Base interactions energy: -216.489 where: short stacking energy: -96.790 Base-Backbone interact. energy: 1.090 local terms energy: -98.656100 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -19.463 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: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -499.556227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.556227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.600057 (E_RNA) where: Base-Base interactions energy: -339.668 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.948 local terms energy: -158.983982 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.044 (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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -492.221163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.221163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.256633 (E_RNA) where: Base-Base interactions energy: -338.540 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.151 local terms energy: -153.565777 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.035 (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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -476.704696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.704696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.712358 (E_RNA) where: Base-Base interactions energy: -326.208 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.096 local terms energy: -150.408337 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 0.008 (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: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -467.250347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.250347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.325841 (E_RNA) where: Base-Base interactions energy: -322.376 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.021 local terms energy: -144.928641 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.075 (S_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: 109 Temperature: 1.100000 Total energy: -460.850483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.850483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.157904 (E_RNA) where: Base-Base interactions energy: -319.873 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.427 local terms energy: -140.857171 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -402.220007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.220007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.415990 (E_RNA) where: Base-Base interactions energy: -271.090 where: short stacking energy: -124.731 Base-Backbone interact. energy: -0.059 local terms energy: -131.266586 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -399.031838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.031838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.061134 (E_RNA) where: Base-Base interactions energy: -263.873 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.380 local terms energy: -134.808624 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.029 (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: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -335.346574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.346574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.382239 (E_RNA) where: Base-Base interactions energy: -232.171 where: short stacking energy: -106.165 Base-Backbone interact. energy: -1.063 local terms energy: -102.148328 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.036 (S_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: 109 Temperature: 1.300000 Total energy: -323.665617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.665617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.103563 (E_RNA) where: Base-Base interactions energy: -220.674 where: short stacking energy: -89.763 Base-Backbone interact. energy: -0.372 local terms energy: -103.058339 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -22.008 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -289.875049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.875049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.935426 (E_RNA) where: Base-Base interactions energy: -190.172 where: short stacking energy: -87.856 Base-Backbone interact. energy: 0.074 local terms energy: -99.837749 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -487.417932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.417932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484458 (E_RNA) where: Base-Base interactions energy: -332.410 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.091 local terms energy: -154.982901 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.067 (S_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: 110 Temperature: 0.950000 Total energy: -482.088539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.115646 (E_RNA) where: Base-Base interactions energy: -327.190 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.282 local terms energy: -154.643678 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -475.018816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.018816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.031760 (E_RNA) where: Base-Base interactions energy: -319.292 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.828 local terms energy: -154.911085 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -474.234754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.234754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.234754 (E_RNA) where: Base-Base interactions energy: -327.861 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.352 local terms energy: -146.021422 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -472.718766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.718766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.856401 (E_RNA) where: Base-Base interactions energy: -327.365 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.113 local terms energy: -145.379047 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.138 (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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -401.226495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.226495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.248931 (E_RNA) where: Base-Base interactions energy: -271.318 where: short stacking energy: -123.235 Base-Backbone interact. energy: -0.078 local terms energy: -129.853181 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.022 (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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -428.829926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.829926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.903237 (E_RNA) where: Base-Base interactions energy: -297.331 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.008 local terms energy: -131.564149 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.073 (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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -337.060970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.060970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.209142 (E_RNA) where: Base-Base interactions energy: -216.405 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.163 local terms energy: -120.640933 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.148 (S_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: -283.225784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.225784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.265781 (E_RNA) where: Base-Base interactions energy: -173.745 where: short stacking energy: -70.002 Base-Backbone interact. energy: -0.189 local terms energy: -109.331970 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.040 (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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -278.486978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.486978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.784479 (E_RNA) where: Base-Base interactions energy: -174.365 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.398 local terms energy: -104.021332 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -495.331579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.331579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.382211 (E_RNA) where: Base-Base interactions energy: -336.384 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.587 local terms energy: -158.411181 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.051 (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: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -480.445491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.445491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.496295 (E_RNA) where: Base-Base interactions energy: -328.756 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.033 local terms energy: -151.708037 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.051 (S_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: 111 Temperature: 1.000000 Total energy: -483.585444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.585444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.693895 (E_RNA) where: Base-Base interactions energy: -328.020 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.217 local terms energy: -155.457458 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.108 (S_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: 111 Temperature: 1.050000 Total energy: -470.108392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.108392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124347 (E_RNA) where: Base-Base interactions energy: -320.552 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.010 local terms energy: -149.562456 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.016 (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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -438.973796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.973796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.997920 (E_RNA) where: Base-Base interactions energy: -303.357 where: short stacking energy: -132.875 Base-Backbone interact. energy: 0.195 local terms energy: -135.835431 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.024 (S_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: 111 Temperature: 1.150000 Total energy: -431.479884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.479884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.554088 (E_RNA) where: Base-Base interactions energy: -298.865 where: short stacking energy: -129.387 Base-Backbone interact. energy: 2.764 local terms energy: -135.453257 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -385.068502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.068502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.136076 (E_RNA) where: Base-Base interactions energy: -258.279 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.375 local terms energy: -126.482282 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.068 (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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -324.935077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.935077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.935077 (E_RNA) where: Base-Base interactions energy: -224.242 where: short stacking energy: -100.891 Base-Backbone interact. energy: 0.366 local terms energy: -101.059504 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -282.588528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.588528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.941801 (E_RNA) where: Base-Base interactions energy: -177.912 where: short stacking energy: -84.891 Base-Backbone interact. energy: 2.196 local terms energy: -107.224994 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -19.819 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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -267.036419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.036419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.108645 (E_RNA) where: Base-Base interactions energy: -164.853 where: short stacking energy: -68.345 Base-Backbone interact. energy: -0.249 local terms energy: -102.006604 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.072 (S_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: 112 Temperature: 0.900000 Total energy: -490.023575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.023575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.067433 (E_RNA) where: Base-Base interactions energy: -332.199 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.002 local terms energy: -157.866183 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.044 (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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -495.581331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.581331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.661882 (E_RNA) where: Base-Base interactions energy: -339.324 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.430 local terms energy: -155.907813 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.081 (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: 112 Temperature: 1.000000 Total energy: -473.361177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.361177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.662835 (E_RNA) where: Base-Base interactions energy: -322.758 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.035 local terms energy: -150.869935 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -44.368 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: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -464.046973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.046973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.121627 (E_RNA) where: Base-Base interactions energy: -323.664 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.396 local terms energy: -140.062326 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.075 (S_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: 112 Temperature: 1.100000 Total energy: -448.865991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.865991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.873502 (E_RNA) where: Base-Base interactions energy: -308.453 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.097 local terms energy: -140.323543 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.008 (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: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -428.458324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.458324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.523387 (E_RNA) where: Base-Base interactions energy: -296.995 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.700 local terms energy: -130.828478 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -38.915 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: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -376.637154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.637154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.736332 (E_RNA) where: Base-Base interactions energy: -261.539 where: short stacking energy: -121.208 Base-Backbone interact. energy: -0.718 local terms energy: -114.479807 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -312.912951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.912951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.972325 (E_RNA) where: Base-Base interactions energy: -210.681 where: short stacking energy: -82.593 Base-Backbone interact. energy: -0.544 local terms energy: -101.747523 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.059 (S_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: 112 Temperature: 1.300000 Total energy: -292.394461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.394461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.739244 (E_RNA) where: Base-Base interactions energy: -185.776 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.172 local terms energy: -106.791391 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -274.939231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.939231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.233776 (E_RNA) where: Base-Base interactions energy: -172.084 where: short stacking energy: -73.182 Base-Backbone interact. energy: -0.143 local terms energy: -103.006470 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.295 (S_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: 113 Temperature: 0.900000 Total energy: -490.143577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.143577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222840 (E_RNA) where: Base-Base interactions energy: -343.795 where: short stacking energy: -158.790 Base-Backbone interact. energy: 0.088 local terms energy: -146.515907 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.079 (S_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: 113 Temperature: 0.950000 Total energy: -484.925724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.925724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.980192 (E_RNA) where: Base-Base interactions energy: -329.905 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.607 local terms energy: -154.468167 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -476.965958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.965958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064483 (E_RNA) where: Base-Base interactions energy: -320.525 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.055 local terms energy: -156.484557 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.099 (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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -456.145776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.145776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.245753 (E_RNA) where: Base-Base interactions energy: -310.908 where: short stacking energy: -137.953 Base-Backbone interact. energy: -0.402 local terms energy: -144.935418 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -41.580 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: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -438.368434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.368434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.446686 (E_RNA) where: Base-Base interactions energy: -300.663 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.031 local terms energy: -137.753396 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -409.996977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.996977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.018476 (E_RNA) where: Base-Base interactions energy: -274.835 where: short stacking energy: -120.979 Base-Backbone interact. energy: -1.429 local terms energy: -133.754381 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.021 (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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -400.619866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.619866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.693635 (E_RNA) where: Base-Base interactions energy: -267.523 where: short stacking energy: -114.812 Base-Backbone interact. energy: -0.594 local terms energy: -132.577414 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.074 (S_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: 113 Temperature: 1.250000 Total energy: -280.040130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.040130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.166464 (E_RNA) where: Base-Base interactions energy: -187.933 where: short stacking energy: -85.902 Base-Backbone interact. energy: -1.144 local terms energy: -91.089966 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.126 (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: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -323.322431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.322431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.546559 (E_RNA) where: Base-Base interactions energy: -217.362 where: short stacking energy: -103.497 Base-Backbone interact. energy: -0.225 local terms energy: -105.959366 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -18.908 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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -290.918747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.918747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.040612 (E_RNA) where: Base-Base interactions energy: -181.170 where: short stacking energy: -78.712 Base-Backbone interact. energy: -0.802 local terms energy: -109.069100 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.122 (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: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -484.452092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.452092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.672950 (E_RNA) where: Base-Base interactions energy: -326.611 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.165 local terms energy: -157.896852 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.221 (S_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: 114 Temperature: 0.950000 Total energy: -491.918868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.918868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.004998 (E_RNA) where: Base-Base interactions energy: -337.211 where: short stacking energy: -154.999 Base-Backbone interact. energy: 0.053 local terms energy: -154.846817 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -479.491861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.491861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.509125 (E_RNA) where: Base-Base interactions energy: -333.717 where: short stacking energy: -152.637 Base-Backbone interact. energy: -1.025 local terms energy: -144.767350 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.017 (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: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -441.470743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.470743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.470743 (E_RNA) where: Base-Base interactions energy: -308.016 where: short stacking energy: -144.986 Base-Backbone interact. energy: -0.075 local terms energy: -133.380103 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -461.581522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.581522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.665690 (E_RNA) where: Base-Base interactions energy: -318.332 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.023 local terms energy: -143.310581 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -421.321556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.321556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.321556 (E_RNA) where: Base-Base interactions energy: -283.574 where: short stacking energy: -126.641 Base-Backbone interact. energy: -0.693 local terms energy: -137.054342 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -394.562339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.562339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.841235 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -125.508 Base-Backbone interact. energy: -0.191 local terms energy: -129.264431 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.279 (S_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: 114 Temperature: 1.250000 Total energy: -282.124769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.124769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.517063 (E_RNA) where: Base-Base interactions energy: -172.352 where: short stacking energy: -80.526 Base-Backbone interact. energy: -1.680 local terms energy: -108.485161 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -13.943 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: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -295.937154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.937154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.173184 (E_RNA) where: Base-Base interactions energy: -189.963 where: short stacking energy: -86.238 Base-Backbone interact. energy: -1.191 local terms energy: -105.019190 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 0.236 (S_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: 114 Temperature: 1.350000 Total energy: -285.083821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.083821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.121104 (E_RNA) where: Base-Base interactions energy: -190.538 where: short stacking energy: -74.747 Base-Backbone interact. energy: -1.105 local terms energy: -93.478281 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.037 (S_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: 115 Temperature: 0.900000 Total energy: -491.590704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.590704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.639469 (E_RNA) where: Base-Base interactions energy: -336.955 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.644 local terms energy: -154.040056 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.049 (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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -488.281194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.335145 (E_RNA) where: Base-Base interactions energy: -337.305 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.250 local terms energy: -150.780205 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -483.675869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.675869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.698861 (E_RNA) where: Base-Base interactions energy: -327.363 where: short stacking energy: -146.418 Base-Backbone interact. energy: -0.007 local terms energy: -156.329070 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.023 (S_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: 115 Temperature: 1.050000 Total energy: -472.523015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.523015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.569817 (E_RNA) where: Base-Base interactions energy: -322.988 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.044 local terms energy: -149.538037 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.047 (S_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: 115 Temperature: 1.100000 Total energy: -462.411122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.411122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.435542 (E_RNA) where: Base-Base interactions energy: -321.405 where: short stacking energy: -140.725 Base-Backbone interact. energy: 0.345 local terms energy: -141.375695 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.024 (S_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: -402.445392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.445392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.594324 (E_RNA) where: Base-Base interactions energy: -271.164 where: short stacking energy: -131.185 Base-Backbone interact. energy: 1.462 local terms energy: -132.892408 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.149 (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: 115 Temperature: 1.200000 Total energy: -396.701332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.701332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.775548 (E_RNA) where: Base-Base interactions energy: -272.967 where: short stacking energy: -119.214 Base-Backbone interact. energy: -1.354 local terms energy: -122.454836 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.074 (S_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: -305.744169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.744169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.828892 (E_RNA) where: Base-Base interactions energy: -205.626 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.184 local terms energy: -100.018153 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.085 (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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -284.314759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.314759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.779984 (E_RNA) where: Base-Base interactions energy: -179.716 where: short stacking energy: -81.380 Base-Backbone interact. energy: 0.678 local terms energy: -105.741804 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 0.465 (S_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: 115 Temperature: 1.350000 Total energy: -278.352561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.352561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.534378 (E_RNA) where: Base-Base interactions energy: -192.444 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.402 local terms energy: -85.687952 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. 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: -486.280751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.280751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.461078 (E_RNA) where: Base-Base interactions energy: -331.868 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.358 local terms energy: -154.234787 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.180 (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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -472.784992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.784992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.919826 (E_RNA) where: Base-Base interactions energy: -324.344 where: short stacking energy: -151.118 Base-Backbone interact. energy: -1.302 local terms energy: -147.273809 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.135 (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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -469.638366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.638366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.950622 (E_RNA) where: Base-Base interactions energy: -329.480 where: short stacking energy: -153.025 Base-Backbone interact. energy: 0.413 local terms energy: -140.883606 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -46.964 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: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -472.787215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.787215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.802622 (E_RNA) where: Base-Base interactions energy: -327.125 where: short stacking energy: -152.147 Base-Backbone interact. energy: -1.295 local terms energy: -144.382430 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.015 (S_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: 116 Temperature: 1.100000 Total energy: -451.243015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.243015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.246062 (E_RNA) where: Base-Base interactions energy: -313.235 where: short stacking energy: -144.464 Base-Backbone interact. energy: -0.598 local terms energy: -137.413635 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 0.003 (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: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -400.866960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.866960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.991911 (E_RNA) where: Base-Base interactions energy: -268.795 where: short stacking energy: -121.942 Base-Backbone interact. energy: -0.274 local terms energy: -131.922903 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.125 (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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -400.731995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.731995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.559014 (E_RNA) where: Base-Base interactions energy: -276.374 where: short stacking energy: -124.169 Base-Backbone interact. energy: -0.771 local terms energy: -124.414147 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -31.870 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -325.348691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.348691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.399585 (E_RNA) where: Base-Base interactions energy: -216.303 where: short stacking energy: -86.133 Base-Backbone interact. energy: -0.566 local terms energy: -108.531048 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.051 (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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -288.392513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.392513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.629401 (E_RNA) where: Base-Base interactions energy: -186.804 where: short stacking energy: -91.677 Base-Backbone interact. energy: 0.112 local terms energy: -101.936593 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -15.808 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -279.349633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.349633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.493948 (E_RNA) where: Base-Base interactions energy: -184.960 where: short stacking energy: -83.800 Base-Backbone interact. energy: 0.315 local terms energy: -94.848980 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.144 (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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -481.579738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.579738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.584853 (E_RNA) where: Base-Base interactions energy: -324.690 where: short stacking energy: -149.685 Base-Backbone interact. energy: 0.872 local terms energy: -157.766965 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.005 (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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -481.102581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.203464 (E_RNA) where: Base-Base interactions energy: -333.515 where: short stacking energy: -158.961 Base-Backbone interact. energy: -1.613 local terms energy: -146.075069 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.101 (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: 117 Temperature: 1.000000 Total energy: -468.453880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.453880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.540257 (E_RNA) where: Base-Base interactions energy: -318.691 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.248 local terms energy: -149.601564 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.086 (S_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: 117 Temperature: 1.050000 Total energy: -468.403720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.403720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.412574 (E_RNA) where: Base-Base interactions energy: -327.335 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.024 local terms energy: -141.053432 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -480.196873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.196873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.285041 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -151.132 Base-Backbone interact. energy: -1.032 local terms energy: -157.323344 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -417.155212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.155212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.283115 (E_RNA) where: Base-Base interactions energy: -290.872 where: short stacking energy: -129.625 Base-Backbone interact. energy: -0.336 local terms energy: -126.075427 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -400.223163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.223163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.272484 (E_RNA) where: Base-Base interactions energy: -274.122 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.447 local terms energy: -125.703408 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -302.455555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.455555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.721454 (E_RNA) where: Base-Base interactions energy: -201.906 where: short stacking energy: -90.335 Base-Backbone interact. energy: -1.084 local terms energy: -99.731739 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.266 (S_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: -282.057638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.057638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.143138 (E_RNA) where: Base-Base interactions energy: -196.406 where: short stacking energy: -92.207 Base-Backbone interact. energy: -0.146 local terms energy: -85.591338 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.086 (S_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: 117 Temperature: 1.350000 Total energy: -280.982554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.982554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.420390 (E_RNA) where: Base-Base interactions energy: -177.423 where: short stacking energy: -72.906 Base-Backbone interact. energy: -0.559 local terms energy: -103.438869 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -15.630 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: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -489.511447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.511447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.519105 (E_RNA) where: Base-Base interactions energy: -331.767 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.003 local terms energy: -157.748913 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.008 (S_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: 118 Temperature: 0.950000 Total energy: -485.508315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.508315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.549199 (E_RNA) where: Base-Base interactions energy: -329.844 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.041 local terms energy: -155.664225 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -480.342272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.342272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.474229 (E_RNA) where: Base-Base interactions energy: -323.938 where: short stacking energy: -148.785 Base-Backbone interact. energy: -0.751 local terms energy: -155.785468 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.132 (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: 118 Temperature: 1.050000 Total energy: -471.399421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.399421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.412555 (E_RNA) where: Base-Base interactions energy: -324.858 where: short stacking energy: -142.673 Base-Backbone interact. energy: -0.153 local terms energy: -146.401654 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -465.746948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.746948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.796350 (E_RNA) where: Base-Base interactions energy: -324.856 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.112 local terms energy: -140.828090 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. 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: -452.520959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.520959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.677679 (E_RNA) where: Base-Base interactions energy: -310.128 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.286 local terms energy: -142.263448 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -386.829166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.829166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.885024 (E_RNA) where: Base-Base interactions energy: -271.262 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.011 local terms energy: -115.611680 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.056 (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: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -293.841105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.841105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.896332 (E_RNA) where: Base-Base interactions energy: -199.118 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.509 local terms energy: -94.269438 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.055 (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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -301.606519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.606519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.759657 (E_RNA) where: Base-Base interactions energy: -183.382 where: short stacking energy: -88.590 Base-Backbone interact. energy: -0.612 local terms energy: -117.765456 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.153 (S_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: -270.933532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.933532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.051835 (E_RNA) where: Base-Base interactions energy: -178.854 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.397 local terms energy: -91.800754 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.118 (S_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: 119 Temperature: 0.900000 Total energy: -486.192281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.192281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.252763 (E_RNA) where: Base-Base interactions energy: -331.422 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.686 local terms energy: -154.145640 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -487.297303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.297303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.350344 (E_RNA) where: Base-Base interactions energy: -325.264 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.025 local terms energy: -162.061381 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -469.947263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.947263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.998521 (E_RNA) where: Base-Base interactions energy: -322.331 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.088 local terms energy: -147.579071 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.051 (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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -471.436763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.436763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.477162 (E_RNA) where: Base-Base interactions energy: -320.845 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.009 local terms energy: -150.622702 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.040 (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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -459.006500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.006500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.006500 (E_RNA) where: Base-Base interactions energy: -317.504 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.386 local terms energy: -141.116632 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -401.567028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.567028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.608860 (E_RNA) where: Base-Base interactions energy: -266.618 where: short stacking energy: -127.163 Base-Backbone interact. energy: -0.222 local terms energy: -134.768482 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.042 (S_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: -423.209866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.209866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.225748 (E_RNA) where: Base-Base interactions energy: -291.016 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.019 local terms energy: -132.190786 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.016 (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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -309.257074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.257074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.340186 (E_RNA) where: Base-Base interactions energy: -194.634 where: short stacking energy: -87.310 Base-Backbone interact. energy: -0.314 local terms energy: -114.391590 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.083 (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: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -277.794766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.794766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.968830 (E_RNA) where: Base-Base interactions energy: -172.192 where: short stacking energy: -78.134 Base-Backbone interact. energy: -0.591 local terms energy: -105.185099 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -14.372 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: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -271.239420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.239420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.316044 (E_RNA) where: Base-Base interactions energy: -175.652 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.661 local terms energy: -95.002724 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 0.077 (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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -491.041791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.041791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.242499 (E_RNA) where: Base-Base interactions energy: -333.832 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.741 local terms energy: -156.668695 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.440 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: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -482.461132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.461132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.491069 (E_RNA) where: Base-Base interactions energy: -337.123 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.008 local terms energy: -145.360395 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.030 (S_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: -480.131713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.131713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.154487 (E_RNA) where: Base-Base interactions energy: -333.952 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.003 local terms energy: -146.198951 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.023 (S_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: -450.320344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.320344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.395640 (E_RNA) where: Base-Base interactions energy: -310.799 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.285 local terms energy: -139.311644 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 0.075 (S_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: 120 Temperature: 1.100000 Total energy: -453.199633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.199633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.199633 (E_RNA) where: Base-Base interactions energy: -322.616 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.004 local terms energy: -130.578981 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -394.134385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.134385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.220773 (E_RNA) where: Base-Base interactions energy: -269.079 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.039 local terms energy: -125.102205 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.086 (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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -397.197803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.197803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.197803 (E_RNA) where: Base-Base interactions energy: -263.001 where: short stacking energy: -123.124 Base-Backbone interact. energy: 0.230 local terms energy: -134.426749 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -304.896371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.896371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.007629 (E_RNA) where: Base-Base interactions energy: -198.276 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.068 local terms energy: -106.664263 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -278.748573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.748573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.028448 (E_RNA) where: Base-Base interactions energy: -171.675 where: short stacking energy: -81.389 Base-Backbone interact. energy: -0.056 local terms energy: -107.297617 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -12.979 Dist. restrs. and SS energy: 0.280 (S_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: -285.177777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.177777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.220524 (E_RNA) where: Base-Base interactions energy: -182.917 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.324 local terms energy: -101.979843 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.043 (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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -484.498628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.498628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575374 (E_RNA) where: Base-Base interactions energy: -336.753 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.298 local terms energy: -147.524110 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -482.896834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.896834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.934428 (E_RNA) where: Base-Base interactions energy: -326.084 where: short stacking energy: -149.062 Base-Backbone interact. energy: -1.110 local terms energy: -155.739807 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -491.710034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.710034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.728163 (E_RNA) where: Base-Base interactions energy: -331.484 where: short stacking energy: -150.422 Base-Backbone interact. energy: -1.258 local terms energy: -158.986202 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: 0.018 (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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -460.458333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.458333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.570817 (E_RNA) where: Base-Base interactions energy: -318.633 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.044 local terms energy: -141.893705 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.112 (S_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: -409.989705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.989705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.108925 (E_RNA) where: Base-Base interactions energy: -280.827 where: short stacking energy: -137.385 Base-Backbone interact. energy: -0.241 local terms energy: -129.040732 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.119 (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: 121 Temperature: 1.150000 Total energy: -399.664143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.664143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.743599 (E_RNA) where: Base-Base interactions energy: -272.190 where: short stacking energy: -123.839 Base-Backbone interact. energy: -0.830 local terms energy: -126.723409 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.079 (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: 121 Temperature: 1.200000 Total energy: -397.431333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.431333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.776777 (E_RNA) where: Base-Base interactions energy: -272.079 where: short stacking energy: -129.027 Base-Backbone interact. energy: -0.137 local terms energy: -125.560213 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.345 (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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -315.873151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.873151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.039956 (E_RNA) where: Base-Base interactions energy: -205.538 where: short stacking energy: -93.820 Base-Backbone interact. energy: 1.972 local terms energy: -112.474667 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.167 (S_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: 121 Temperature: 1.300000 Total energy: -284.247271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.247271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.426673 (E_RNA) where: Base-Base interactions energy: -180.381 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.421 local terms energy: -103.623931 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.179 (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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -292.936048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.936048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.946047 (E_RNA) where: Base-Base interactions energy: -189.956 where: short stacking energy: -93.690 Base-Backbone interact. energy: 1.664 local terms energy: -104.654408 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -487.192833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.192833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.234740 (E_RNA) where: Base-Base interactions energy: -334.855 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.054 local terms energy: -152.326203 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.042 (S_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: 122 Temperature: 0.950000 Total energy: -481.043700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.043700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.090058 (E_RNA) where: Base-Base interactions energy: -325.326 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.104 local terms energy: -155.660082 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.046 (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: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -474.135352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.135352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.295630 (E_RNA) where: Base-Base interactions energy: -325.966 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.402 local terms energy: -147.927361 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -466.238148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.238148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.321391 (E_RNA) where: Base-Base interactions energy: -314.799 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.052 local terms energy: -151.470258 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.083 (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: 122 Temperature: 1.100000 Total energy: -445.046123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.046123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.119334 (E_RNA) where: Base-Base interactions energy: -309.576 where: short stacking energy: -135.981 Base-Backbone interact. energy: -0.671 local terms energy: -134.872202 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.073 (S_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: 122 Temperature: 1.150000 Total energy: -407.568542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.568542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.602096 (E_RNA) where: Base-Base interactions energy: -272.368 where: short stacking energy: -122.569 Base-Backbone interact. energy: -0.050 local terms energy: -135.184231 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.034 (S_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: 122 Temperature: 1.200000 Total energy: -340.838745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.838745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.884343 (E_RNA) where: Base-Base interactions energy: -225.170 where: short stacking energy: -89.039 Base-Backbone interact. energy: -0.355 local terms energy: -115.358798 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.046 (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: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -354.414559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.414559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.479706 (E_RNA) where: Base-Base interactions energy: -247.075 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.258 local terms energy: -107.146328 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -29.180 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: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -292.122998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.122998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.242226 (E_RNA) where: Base-Base interactions energy: -199.623 where: short stacking energy: -90.163 Base-Backbone interact. energy: -0.010 local terms energy: -92.609664 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.119 (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: 122 Temperature: 1.350000 Total energy: -324.184358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.184358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.518589 (E_RNA) where: Base-Base interactions energy: -214.405 where: short stacking energy: -91.016 Base-Backbone interact. energy: -0.165 local terms energy: -109.949115 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.334 (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: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -497.087029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.087029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283452 (E_RNA) where: Base-Base interactions energy: -345.746 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.415 local terms energy: -151.122769 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -479.465134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.465134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.563421 (E_RNA) where: Base-Base interactions energy: -326.069 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.344 local terms energy: -153.149982 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.098 (S_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: 123 Temperature: 1.000000 Total energy: -481.398865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.398865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.442959 (E_RNA) where: Base-Base interactions energy: -333.113 where: short stacking energy: -144.028 Base-Backbone interact. energy: -0.038 local terms energy: -148.291776 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.044 (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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -457.591067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.591067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.612661 (E_RNA) where: Base-Base interactions energy: -316.416 where: short stacking energy: -137.260 Base-Backbone interact. energy: -0.327 local terms energy: -140.870023 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -462.510941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.510941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.534859 (E_RNA) where: Base-Base interactions energy: -321.433 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.393 local terms energy: -140.708353 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.024 (S_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: 123 Temperature: 1.150000 Total energy: -413.073252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.073252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.106215 (E_RNA) where: Base-Base interactions energy: -279.167 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.373 local terms energy: -133.566626 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.033 (S_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: 123 Temperature: 1.200000 Total energy: -336.029388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.029388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.327336 (E_RNA) where: Base-Base interactions energy: -226.842 where: short stacking energy: -106.272 Base-Backbone interact. energy: -0.258 local terms energy: -109.227048 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -342.681627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.681627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.886979 (E_RNA) where: Base-Base interactions energy: -226.380 where: short stacking energy: -110.277 Base-Backbone interact. energy: -0.112 local terms energy: -116.395733 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -29.104 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: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -292.134231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.134231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.311379 (E_RNA) where: Base-Base interactions energy: -194.599 where: short stacking energy: -91.171 Base-Backbone interact. energy: -0.896 local terms energy: -96.816666 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -17.361 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -327.102835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.102835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.431155 (E_RNA) where: Base-Base interactions energy: -225.181 where: short stacking energy: -106.387 Base-Backbone interact. energy: 0.528 local terms energy: -102.778175 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -26.648 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: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -489.365248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.365248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.481486 (E_RNA) where: Base-Base interactions energy: -339.488 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.386 local terms energy: -149.607983 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -486.221733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.221733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.386090 (E_RNA) where: Base-Base interactions energy: -333.483 where: short stacking energy: -148.558 Base-Backbone interact. energy: -0.237 local terms energy: -152.665595 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.164 (S_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: 124 Temperature: 1.000000 Total energy: -473.053028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.053028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.099895 (E_RNA) where: Base-Base interactions energy: -328.356 where: short stacking energy: -146.915 Base-Backbone interact. energy: -1.326 local terms energy: -143.417762 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.047 (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: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -460.786266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.786266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.848029 (E_RNA) where: Base-Base interactions energy: -316.729 where: short stacking energy: -146.196 Base-Backbone interact. energy: -1.049 local terms energy: -143.069823 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -459.806205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.806205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.890568 (E_RNA) where: Base-Base interactions energy: -316.129 where: short stacking energy: -151.229 Base-Backbone interact. energy: 0.247 local terms energy: -144.008594 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.084 (S_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: 124 Temperature: 1.150000 Total energy: -411.512262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.512262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.576530 (E_RNA) where: Base-Base interactions energy: -276.027 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.273 local terms energy: -135.276020 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -411.433086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.433086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.479383 (E_RNA) where: Base-Base interactions energy: -272.086 where: short stacking energy: -128.357 Base-Backbone interact. energy: -0.719 local terms energy: -138.674176 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.046 (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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -313.235379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.235379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.335534 (E_RNA) where: Base-Base interactions energy: -209.816 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.538 local terms energy: -102.982357 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -18.612 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: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -333.712814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.712814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.899105 (E_RNA) where: Base-Base interactions energy: -220.846 where: short stacking energy: -93.690 Base-Backbone interact. energy: -0.213 local terms energy: -112.839821 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.186 (S_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: 124 Temperature: 1.350000 Total energy: -274.385300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.385300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.866348 (E_RNA) where: Base-Base interactions energy: -190.535 where: short stacking energy: -87.442 Base-Backbone interact. energy: -0.338 local terms energy: -83.993678 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -486.030034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.193589 (E_RNA) where: Base-Base interactions energy: -332.881 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.030 local terms energy: -153.282221 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -478.247201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.247201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.466933 (E_RNA) where: Base-Base interactions energy: -333.289 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.020 local terms energy: -145.158092 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.220 (S_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: 125 Temperature: 1.000000 Total energy: -474.622554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.622554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.640993 (E_RNA) where: Base-Base interactions energy: -328.083 where: short stacking energy: -151.522 Base-Backbone interact. energy: -0.118 local terms energy: -146.439778 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.018 (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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -453.593797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.593797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.620636 (E_RNA) where: Base-Base interactions energy: -304.538 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.327 local terms energy: -148.755163 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -454.404067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.404067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.491427 (E_RNA) where: Base-Base interactions energy: -311.908 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.732 local terms energy: -141.851025 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -402.731611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.731611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.853751 (E_RNA) where: Base-Base interactions energy: -278.444 where: short stacking energy: -127.783 Base-Backbone interact. energy: -0.098 local terms energy: -124.312650 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -391.222014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.222014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.350573 (E_RNA) where: Base-Base interactions energy: -268.110 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.412 local terms energy: -122.829019 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -332.261791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.261791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.522170 (E_RNA) where: Base-Base interactions energy: -221.040 where: short stacking energy: -105.589 Base-Backbone interact. energy: -0.974 local terms energy: -110.507312 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.260 (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: 125 Temperature: 1.300000 Total energy: -300.804224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.804224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.961195 (E_RNA) where: Base-Base interactions energy: -190.833 where: short stacking energy: -99.174 Base-Backbone interact. energy: -0.118 local terms energy: -110.010839 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.157 (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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -266.778136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.778136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.808344 (E_RNA) where: Base-Base interactions energy: -171.224 where: short stacking energy: -75.268 Base-Backbone interact. energy: -0.162 local terms energy: -95.422210 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -497.179100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.179100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.256851 (E_RNA) where: Base-Base interactions energy: -345.958 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.101 local terms energy: -151.197472 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -471.368415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.368415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.476824 (E_RNA) where: Base-Base interactions energy: -318.884 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.210 local terms energy: -152.382626 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -474.176475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.176475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.176475 (E_RNA) where: Base-Base interactions energy: -323.094 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.381 local terms energy: -150.701350 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -422.626605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.626605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.658051 (E_RNA) where: Base-Base interactions energy: -288.760 where: short stacking energy: -127.520 Base-Backbone interact. energy: -0.344 local terms energy: -133.554003 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.031 (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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -452.930646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.930646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.943918 (E_RNA) where: Base-Base interactions energy: -312.186 where: short stacking energy: -135.708 Base-Backbone interact. energy: -1.170 local terms energy: -139.588034 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -423.969703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.969703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.038265 (E_RNA) where: Base-Base interactions energy: -303.229 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.113 local terms energy: -120.695827 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -34.824 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -391.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.589846 (E_RNA) where: Base-Base interactions energy: -267.427 where: short stacking energy: -127.762 Base-Backbone interact. energy: -0.184 local terms energy: -123.979011 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.055 (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: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -321.535668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.535668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.663568 (E_RNA) where: Base-Base interactions energy: -204.796 where: short stacking energy: -91.292 Base-Backbone interact. energy: 1.241 local terms energy: -118.107770 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.128 (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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -282.860742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.860742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.144841 (E_RNA) where: Base-Base interactions energy: -183.912 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.333 local terms energy: -98.900093 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -298.149712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.149712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.493129 (E_RNA) where: Base-Base interactions energy: -191.852 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.943 local terms energy: -105.697413 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -486.245508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.245508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.290806 (E_RNA) where: Base-Base interactions energy: -332.085 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.020 local terms energy: -154.186015 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -486.904493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.904493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.065369 (E_RNA) where: Base-Base interactions energy: -330.797 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.005 local terms energy: -156.263195 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.161 (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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -485.545431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.545431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.580048 (E_RNA) where: Base-Base interactions energy: -328.165 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.185 local terms energy: -157.230398 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.035 (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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -452.377528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.377528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.469975 (E_RNA) where: Base-Base interactions energy: -317.053 where: short stacking energy: -143.778 Base-Backbone interact. energy: -0.227 local terms energy: -135.190093 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -420.411405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.411405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.415946 (E_RNA) where: Base-Base interactions energy: -293.620 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.156 local terms energy: -126.640143 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.005 (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: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -405.187372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.187372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.247943 (E_RNA) where: Base-Base interactions energy: -277.872 where: short stacking energy: -128.100 Base-Backbone interact. energy: -0.355 local terms energy: -127.021464 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.061 (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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -386.137004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.137004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.206515 (E_RNA) where: Base-Base interactions energy: -261.596 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.076 local terms energy: -124.534769 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -349.430526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.430526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.558998 (E_RNA) where: Base-Base interactions energy: -230.740 where: short stacking energy: -113.386 Base-Backbone interact. energy: -0.226 local terms energy: -118.592581 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.128 (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: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -298.147364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.147364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.161405 (E_RNA) where: Base-Base interactions energy: -194.229 where: short stacking energy: -78.887 Base-Backbone interact. energy: -0.616 local terms energy: -103.316131 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -320.870677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.870677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.162328 (E_RNA) where: Base-Base interactions energy: -209.687 where: short stacking energy: -99.728 Base-Backbone interact. energy: 0.046 local terms energy: -111.521372 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.292 (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: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -492.081125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.081125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.251026 (E_RNA) where: Base-Base interactions energy: -338.426 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.027 local terms energy: -153.798080 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -465.517738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.517738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.603851 (E_RNA) where: Base-Base interactions energy: -319.539 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.041 local terms energy: -146.024161 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -479.839879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.839879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.041758 (E_RNA) where: Base-Base interactions energy: -329.334 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.297 local terms energy: -150.410311 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.202 (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: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -469.401628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.401628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.846667 (E_RNA) where: Base-Base interactions energy: -321.957 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.010 local terms energy: -147.878797 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -45.909 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -423.814176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.814176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.872207 (E_RNA) where: Base-Base interactions energy: -288.425 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.851 local terms energy: -134.596102 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.058 (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: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -411.907202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.907202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.978192 (E_RNA) where: Base-Base interactions energy: -272.697 where: short stacking energy: -124.423 Base-Backbone interact. energy: -0.463 local terms energy: -138.817671 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -347.499719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.499719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.637464 (E_RNA) where: Base-Base interactions energy: -231.454 where: short stacking energy: -104.142 Base-Backbone interact. energy: -2.464 local terms energy: -113.720004 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -314.237822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.237822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.605128 (E_RNA) where: Base-Base interactions energy: -199.255 where: short stacking energy: -93.270 Base-Backbone interact. energy: -0.647 local terms energy: -114.703217 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.367 (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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -275.518873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.518873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.570290 (E_RNA) where: Base-Base interactions energy: -175.715 where: short stacking energy: -75.467 Base-Backbone interact. energy: -0.383 local terms energy: -99.471769 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.051 (S_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: -300.920740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.920740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.945574 (E_RNA) where: Base-Base interactions energy: -207.546 where: short stacking energy: -91.173 Base-Backbone interact. energy: -0.185 local terms energy: -93.214528 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.025 (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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -476.935514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.935514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985081 (E_RNA) where: Base-Base interactions energy: -329.716 where: short stacking energy: -153.154 Base-Backbone interact. energy: 1.679 local terms energy: -148.947413 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -474.833863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.833863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.874956 (E_RNA) where: Base-Base interactions energy: -315.477 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.595 local terms energy: -158.802409 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -474.487739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.487739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.777656 (E_RNA) where: Base-Base interactions energy: -326.748 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.575 local terms energy: -147.454401 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.290 (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: 129 Temperature: 1.050000 Total energy: -453.800497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.800497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.816147 (E_RNA) where: Base-Base interactions energy: -304.901 where: short stacking energy: -136.733 Base-Backbone interact. energy: -2.960 local terms energy: -145.955693 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.016 (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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -462.049938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.049938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.158265 (E_RNA) where: Base-Base interactions energy: -319.757 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.055 local terms energy: -142.346450 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.108 (S_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: 129 Temperature: 1.150000 Total energy: -423.453912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.453912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.505353 (E_RNA) where: Base-Base interactions energy: -286.146 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.195 local terms energy: -137.163515 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -376.916002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.916002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.211475 (E_RNA) where: Base-Base interactions energy: -253.685 where: short stacking energy: -119.142 Base-Backbone interact. energy: -0.224 local terms energy: -123.302771 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.295 (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: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -300.289144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.289144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.414950 (E_RNA) where: Base-Base interactions energy: -192.402 where: short stacking energy: -96.740 Base-Backbone interact. energy: 0.045 local terms energy: -108.058324 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.126 (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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -317.129254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.129254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.236356 (E_RNA) where: Base-Base interactions energy: -215.129 where: short stacking energy: -93.976 Base-Backbone interact. energy: -1.284 local terms energy: -100.823825 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.107 (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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -288.175555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.175555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.504962 (E_RNA) where: Base-Base interactions energy: -182.351 where: short stacking energy: -83.667 Base-Backbone interact. energy: -0.125 local terms energy: -106.028861 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -480.301949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.301949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.314876 (E_RNA) where: Base-Base interactions energy: -331.460 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.112 local terms energy: -148.742788 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -487.690450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.690450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.792908 (E_RNA) where: Base-Base interactions energy: -342.343 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.045 local terms energy: -145.404945 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.102 (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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -472.064810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.064810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.183851 (E_RNA) where: Base-Base interactions energy: -320.895 where: short stacking energy: -141.082 Base-Backbone interact. energy: -1.416 local terms energy: -149.873398 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.119 (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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -427.238439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.238439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.326949 (E_RNA) where: Base-Base interactions energy: -286.726 where: short stacking energy: -125.588 Base-Backbone interact. energy: -0.321 local terms energy: -140.280258 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -426.361145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.361145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.368745 (E_RNA) where: Base-Base interactions energy: -296.705 where: short stacking energy: -134.437 Base-Backbone interact. energy: -0.442 local terms energy: -129.221917 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.008 (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: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -439.984771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.984771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.258691 (E_RNA) where: Base-Base interactions energy: -293.285 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.052 local terms energy: -146.922012 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -385.826032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.826032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.942085 (E_RNA) where: Base-Base interactions energy: -257.086 where: short stacking energy: -120.240 Base-Backbone interact. energy: -0.118 local terms energy: -128.737477 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 0.116 (S_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: 130 Temperature: 1.250000 Total energy: -323.438594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.438594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.633329 (E_RNA) where: Base-Base interactions energy: -228.574 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.711 local terms energy: -94.349174 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -20.310 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: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -298.035833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.035833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.245232 (E_RNA) where: Base-Base interactions energy: -194.677 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.293 local terms energy: -103.274940 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.209 (S_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: 130 Temperature: 1.350000 Total energy: -293.980067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.980067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.112730 (E_RNA) where: Base-Base interactions energy: -184.218 where: short stacking energy: -91.695 Base-Backbone interact. energy: -2.266 local terms energy: -107.628197 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -29.240 Dist. restrs. and SS energy: 0.133 (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: 131 Temperature: 0.900000 Total energy: -479.707790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.707790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.765958 (E_RNA) where: Base-Base interactions energy: -328.129 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.028 local terms energy: -151.608210 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.058 (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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -487.856640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.856640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.064762 (E_RNA) where: Base-Base interactions energy: -335.535 where: short stacking energy: -153.742 Base-Backbone interact. energy: -0.003 local terms energy: -152.526664 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.208 (S_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: 131 Temperature: 1.000000 Total energy: -472.495305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.495305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.548620 (E_RNA) where: Base-Base interactions energy: -334.181 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.051 local terms energy: -138.317382 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.053 (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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -428.532670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.532670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.594952 (E_RNA) where: Base-Base interactions energy: -285.723 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.790 local terms energy: -142.081563 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -424.318986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.318986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.409572 (E_RNA) where: Base-Base interactions energy: -286.466 where: short stacking energy: -135.130 Base-Backbone interact. energy: -0.500 local terms energy: -137.443617 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -449.655366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.655366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.831240 (E_RNA) where: Base-Base interactions energy: -309.899 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.961 local terms energy: -138.971895 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.176 (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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -362.675863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.675863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.761598 (E_RNA) where: Base-Base interactions energy: -247.877 where: short stacking energy: -108.285 Base-Backbone interact. energy: -1.282 local terms energy: -113.603282 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.086 (S_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: 131 Temperature: 1.250000 Total energy: -319.370075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.370075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.704281 (E_RNA) where: Base-Base interactions energy: -203.691 where: short stacking energy: -94.041 Base-Backbone interact. energy: -0.201 local terms energy: -115.812928 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.334 (S_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: 131 Temperature: 1.300000 Total energy: -328.292449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.292449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.392042 (E_RNA) where: Base-Base interactions energy: -215.072 where: short stacking energy: -96.559 Base-Backbone interact. energy: 2.201 local terms energy: -115.520894 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -28.873 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: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -288.971126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.971126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.318469 (E_RNA) where: Base-Base interactions energy: -179.356 where: short stacking energy: -82.940 Base-Backbone interact. energy: -1.056 local terms energy: -108.906460 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -488.217516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.217516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.276239 (E_RNA) where: Base-Base interactions energy: -334.078 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.883 local terms energy: -153.315342 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.059 (S_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: 132 Temperature: 0.950000 Total energy: -488.163902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.163902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.277171 (E_RNA) where: Base-Base interactions energy: -340.034 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.159 local terms energy: -148.083766 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -470.443822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.443822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.552670 (E_RNA) where: Base-Base interactions energy: -314.458 where: short stacking energy: -143.310 Base-Backbone interact. energy: -0.650 local terms energy: -155.444960 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.109 (S_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: 132 Temperature: 1.050000 Total energy: -424.413333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.413333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.681141 (E_RNA) where: Base-Base interactions energy: -290.138 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.088 local terms energy: -134.454959 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -37.563 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: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -455.494224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.494224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.640028 (E_RNA) where: Base-Base interactions energy: -324.903 where: short stacking energy: -146.416 Base-Backbone interact. energy: -0.075 local terms energy: -130.662477 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.146 (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: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -419.188649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.188649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.202087 (E_RNA) where: Base-Base interactions energy: -280.676 where: short stacking energy: -127.923 Base-Backbone interact. energy: -0.091 local terms energy: -138.435797 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -342.076272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.076272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.564871 (E_RNA) where: Base-Base interactions energy: -236.779 where: short stacking energy: -113.471 Base-Backbone interact. energy: -0.595 local terms energy: -105.191282 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.489 (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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -345.898972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.898972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.016314 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.283 local terms energy: -109.415926 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -316.182067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.182067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.265047 (E_RNA) where: Base-Base interactions energy: -202.502 where: short stacking energy: -94.732 Base-Backbone interact. energy: 0.968 local terms energy: -114.730864 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.083 (S_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: 132 Temperature: 1.350000 Total energy: -291.589919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.589919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.624034 (E_RNA) where: Base-Base interactions energy: -182.170 where: short stacking energy: -89.974 Base-Backbone interact. energy: -0.168 local terms energy: -109.286288 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -498.549785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.549785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.549785 (E_RNA) where: Base-Base interactions energy: -332.990 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.920 local terms energy: -164.640188 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -481.915938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.915938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.081241 (E_RNA) where: Base-Base interactions energy: -332.709 where: short stacking energy: -158.600 Base-Backbone interact. energy: -1.327 local terms energy: -148.045430 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.165 (S_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: 133 Temperature: 1.000000 Total energy: -475.441944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.441944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.471131 (E_RNA) where: Base-Base interactions energy: -335.047 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.240 local terms energy: -140.183732 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -465.518339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.518339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.638141 (E_RNA) where: Base-Base interactions energy: -318.697 where: short stacking energy: -141.236 Base-Backbone interact. energy: -0.073 local terms energy: -146.868916 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.120 (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: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -414.098111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.098111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.139576 (E_RNA) where: Base-Base interactions energy: -273.524 where: short stacking energy: -121.472 Base-Backbone interact. energy: -1.044 local terms energy: -139.572185 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.041 (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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -397.717939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.717939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.718517 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.203 local terms energy: -132.354686 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -356.140650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.140650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.267343 (E_RNA) where: Base-Base interactions energy: -236.236 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.760 local terms energy: -119.271336 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.127 (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: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -329.965671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.965671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.087813 (E_RNA) where: Base-Base interactions energy: -217.165 where: short stacking energy: -95.110 Base-Backbone interact. energy: -0.436 local terms energy: -112.486983 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.122 (S_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: 133 Temperature: 1.300000 Total energy: -290.250118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.250118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.404164 (E_RNA) where: Base-Base interactions energy: -193.620 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.864 local terms energy: -95.920379 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -18.136 Dist. restrs. and SS energy: 0.154 (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: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -273.694491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.694491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.846346 (E_RNA) where: Base-Base interactions energy: -167.152 where: short stacking energy: -75.995 Base-Backbone interact. energy: -0.012 local terms energy: -106.682952 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.152 (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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -472.924900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.924900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.971949 (E_RNA) where: Base-Base interactions energy: -322.411 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.174 local terms energy: -150.386304 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -504.085005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.085005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.299221 (E_RNA) where: Base-Base interactions energy: -349.200 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.002 local terms energy: -155.097460 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.214 (S_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: 134 Temperature: 1.000000 Total energy: -480.412687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.412687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.412687 (E_RNA) where: Base-Base interactions energy: -332.899 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.005 local terms energy: -147.508443 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -452.574027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.574027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.761989 (E_RNA) where: Base-Base interactions energy: -304.258 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.039 local terms energy: -148.464724 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.188 (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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -406.051735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.051735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.236160 (E_RNA) where: Base-Base interactions energy: -272.364 where: short stacking energy: -133.740 Base-Backbone interact. energy: -0.203 local terms energy: -133.669356 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.184 (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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -401.337287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.337287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.361646 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -114.485 Base-Backbone interact. energy: -0.251 local terms energy: -138.020330 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -366.546116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.546116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.748346 (E_RNA) where: Base-Base interactions energy: -241.508 where: short stacking energy: -120.719 Base-Backbone interact. energy: -0.011 local terms energy: -125.229145 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.202 (S_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: 134 Temperature: 1.250000 Total energy: -294.193726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.193726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.242881 (E_RNA) where: Base-Base interactions energy: -185.527 where: short stacking energy: -86.615 Base-Backbone interact. energy: -0.643 local terms energy: -108.073504 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.049 (S_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: 134 Temperature: 1.300000 Total energy: -320.504424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.504424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.669785 (E_RNA) where: Base-Base interactions energy: -214.715 where: short stacking energy: -107.829 Base-Backbone interact. energy: 1.811 local terms energy: -107.765843 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -275.472230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.472230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.945175 (E_RNA) where: Base-Base interactions energy: -171.463 where: short stacking energy: -85.559 Base-Backbone interact. energy: -0.524 local terms energy: -103.957842 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -22.703 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: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -481.220847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.220847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.266168 (E_RNA) where: Base-Base interactions energy: -329.582 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.161 local terms energy: -151.523399 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -479.158660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.158660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.230657 (E_RNA) where: Base-Base interactions energy: -328.319 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.392 local terms energy: -150.519633 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.072 (S_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: 135 Temperature: 1.000000 Total energy: -459.184514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.184514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.296643 (E_RNA) where: Base-Base interactions energy: -311.064 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.827 local terms energy: -147.405546 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -459.745780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.745780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.775076 (E_RNA) where: Base-Base interactions energy: -311.214 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.416 local terms energy: -148.145451 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.029 (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: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -406.896657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.896657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.950564 (E_RNA) where: Base-Base interactions energy: -285.005 where: short stacking energy: -128.778 Base-Backbone interact. energy: 0.798 local terms energy: -122.742665 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -375.732025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.732025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.834845 (E_RNA) where: Base-Base interactions energy: -247.662 where: short stacking energy: -103.569 Base-Backbone interact. energy: -0.374 local terms energy: -127.798466 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -407.596594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.596594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.798344 (E_RNA) where: Base-Base interactions energy: -277.149 where: short stacking energy: -128.560 Base-Backbone interact. energy: -0.202 local terms energy: -130.447480 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -318.918688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.918688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.937194 (E_RNA) where: Base-Base interactions energy: -200.070 where: short stacking energy: -89.331 Base-Backbone interact. energy: 0.196 local terms energy: -119.063411 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.019 (S_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: 135 Temperature: 1.300000 Total energy: -291.303620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.303620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.464883 (E_RNA) where: Base-Base interactions energy: -185.771 where: short stacking energy: -90.337 Base-Backbone interact. energy: 0.849 local terms energy: -106.543592 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.161 (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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -282.059469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.059469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.069960 (E_RNA) where: Base-Base interactions energy: -180.085 where: short stacking energy: -84.359 Base-Backbone interact. energy: -1.088 local terms energy: -100.897506 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -491.990375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.990375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013471 (E_RNA) where: Base-Base interactions energy: -335.564 where: short stacking energy: -156.404 Base-Backbone interact. energy: -2.349 local terms energy: -154.100669 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.023 (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: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -484.453373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.453373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.457456 (E_RNA) where: Base-Base interactions energy: -330.906 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.095 local terms energy: -153.456586 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.004 (S_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: 136 Temperature: 1.000000 Total energy: -458.198792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.198792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.198792 (E_RNA) where: Base-Base interactions energy: -313.335 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.260 local terms energy: -144.604560 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -458.707849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.707849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.713464 (E_RNA) where: Base-Base interactions energy: -315.732 where: short stacking energy: -143.561 Base-Backbone interact. energy: -1.066 local terms energy: -141.915489 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.006 (S_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: 136 Temperature: 1.100000 Total energy: -408.461894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.461894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.790800 (E_RNA) where: Base-Base interactions energy: -274.237 where: short stacking energy: -127.697 Base-Backbone interact. energy: -1.060 local terms energy: -133.493723 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.329 (S_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: 136 Temperature: 1.150000 Total energy: -400.877647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.877647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.028179 (E_RNA) where: Base-Base interactions energy: -270.010 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.617 local terms energy: -130.400993 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.151 (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: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -432.085104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.085104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.230793 (E_RNA) where: Base-Base interactions energy: -298.741 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.005 local terms energy: -133.484694 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -311.582555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.582555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.754945 (E_RNA) where: Base-Base interactions energy: -212.270 where: short stacking energy: -93.138 Base-Backbone interact. energy: -1.869 local terms energy: -97.616037 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.172 (S_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: 136 Temperature: 1.300000 Total energy: -285.735438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.735438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.834436 (E_RNA) where: Base-Base interactions energy: -178.394 where: short stacking energy: -78.170 Base-Backbone interact. energy: -1.005 local terms energy: -106.435497 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.099 (S_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: 136 Temperature: 1.350000 Total energy: -285.975944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.975944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.120106 (E_RNA) where: Base-Base interactions energy: -180.401 where: short stacking energy: -81.878 Base-Backbone interact. energy: 4.250 local terms energy: -109.969018 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.144 (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: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -501.234872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.234872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.234872 (E_RNA) where: Base-Base interactions energy: -340.814 where: short stacking energy: -160.981 Base-Backbone interact. energy: -1.324 local terms energy: -159.097323 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -467.844933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.844933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079094 (E_RNA) where: Base-Base interactions energy: -319.266 where: short stacking energy: -136.312 Base-Backbone interact. energy: -0.152 local terms energy: -148.661887 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.234 (S_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: 137 Temperature: 1.000000 Total energy: -472.570657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.570657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.656839 (E_RNA) where: Base-Base interactions energy: -326.048 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.428 local terms energy: -146.181396 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -462.926266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.926266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.926266 (E_RNA) where: Base-Base interactions energy: -325.603 where: short stacking energy: -148.730 Base-Backbone interact. energy: 0.354 local terms energy: -137.677521 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -433.527196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.527196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.689422 (E_RNA) where: Base-Base interactions energy: -293.270 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.048 local terms energy: -140.370648 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -452.295357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.295357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.412559 (E_RNA) where: Base-Base interactions energy: -314.882 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.032 local terms energy: -137.498929 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -398.588685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.588685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.689030 (E_RNA) where: Base-Base interactions energy: -276.207 where: short stacking energy: -131.037 Base-Backbone interact. energy: 0.494 local terms energy: -122.975709 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -36.618 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: 137 Temperature: 1.250000 Total energy: -317.741877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.741877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.909450 (E_RNA) where: Base-Base interactions energy: -226.094 where: short stacking energy: -101.828 Base-Backbone interact. energy: 0.301 local terms energy: -92.115796 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -282.177059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.177059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.532998 (E_RNA) where: Base-Base interactions energy: -173.984 where: short stacking energy: -84.037 Base-Backbone interact. energy: -0.040 local terms energy: -108.508982 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.356 (S_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: 137 Temperature: 1.350000 Total energy: -276.204075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.204075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.209963 (E_RNA) where: Base-Base interactions energy: -175.865 where: short stacking energy: -79.913 Base-Backbone interact. energy: 0.418 local terms energy: -100.763204 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -495.160145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.160145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174551 (E_RNA) where: Base-Base interactions energy: -336.410 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.075 local terms energy: -158.689201 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.014 (S_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: 138 Temperature: 0.950000 Total energy: -470.950945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.950945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.983360 (E_RNA) where: Base-Base interactions energy: -324.711 where: short stacking energy: -151.238 Base-Backbone interact. energy: 0.261 local terms energy: -146.533290 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.032 (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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -470.885128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.885128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.071727 (E_RNA) where: Base-Base interactions energy: -320.992 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.051 local terms energy: -150.028922 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.187 (S_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: 138 Temperature: 1.050000 Total energy: -474.029813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.029813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.047715 (E_RNA) where: Base-Base interactions energy: -319.473 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.123 local terms energy: -154.451718 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -457.887629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.887629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.056531 (E_RNA) where: Base-Base interactions energy: -320.817 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.006 local terms energy: -137.233478 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.169 (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: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -402.992033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.992033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.106753 (E_RNA) where: Base-Base interactions energy: -266.003 where: short stacking energy: -126.889 Base-Backbone interact. energy: -0.369 local terms energy: -136.734975 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -396.111213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.111213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.144927 (E_RNA) where: Base-Base interactions energy: -262.038 where: short stacking energy: -120.158 Base-Backbone interact. energy: -0.931 local terms energy: -133.176846 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.034 (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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -327.757821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.757821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.857815 (E_RNA) where: Base-Base interactions energy: -210.669 where: short stacking energy: -97.358 Base-Backbone interact. energy: -0.193 local terms energy: -116.994912 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -24.451 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: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -311.429021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.429021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.632785 (E_RNA) where: Base-Base interactions energy: -200.749 where: short stacking energy: -94.050 Base-Backbone interact. energy: -1.100 local terms energy: -109.783621 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -288.128290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.128290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.437123 (E_RNA) where: Base-Base interactions energy: -186.694 where: short stacking energy: -65.185 Base-Backbone interact. energy: -0.658 local terms energy: -101.085202 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -18.949 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -477.770697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.770697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.841459 (E_RNA) where: Base-Base interactions energy: -323.447 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.084 local terms energy: -154.310282 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.071 (S_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: 139 Temperature: 0.950000 Total energy: -481.778155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.778155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.818584 (E_RNA) where: Base-Base interactions energy: -328.988 where: short stacking energy: -160.392 Base-Backbone interact. energy: 1.015 local terms energy: -153.846083 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.040 (S_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: 139 Temperature: 1.000000 Total energy: -456.517167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.517167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.537678 (E_RNA) where: Base-Base interactions energy: -313.612 where: short stacking energy: -134.006 Base-Backbone interact. energy: 1.818 local terms energy: -144.743688 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -466.466132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.466132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.507844 (E_RNA) where: Base-Base interactions energy: -322.189 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.248 local terms energy: -144.070890 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.042 (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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -445.675970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.675970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.718563 (E_RNA) where: Base-Base interactions energy: -314.064 where: short stacking energy: -144.505 Base-Backbone interact. energy: -0.250 local terms energy: -131.404131 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.043 (S_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: 139 Temperature: 1.150000 Total energy: -414.255174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.255174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.411733 (E_RNA) where: Base-Base interactions energy: -279.418 where: short stacking energy: -118.713 Base-Backbone interact. energy: 0.111 local terms energy: -135.104511 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -394.373383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.373383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.438995 (E_RNA) where: Base-Base interactions energy: -268.073 where: short stacking energy: -119.605 Base-Backbone interact. energy: -0.202 local terms energy: -126.163750 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.066 (S_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: 139 Temperature: 1.250000 Total energy: -331.681197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.681197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.814371 (E_RNA) where: Base-Base interactions energy: -217.098 where: short stacking energy: -102.113 Base-Backbone interact. energy: -1.725 local terms energy: -112.991365 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.133 (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: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -336.230975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.230975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.394448 (E_RNA) where: Base-Base interactions energy: -227.806 where: short stacking energy: -109.182 Base-Backbone interact. energy: -0.103 local terms energy: -108.485332 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -287.548690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.548690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.602811 (E_RNA) where: Base-Base interactions energy: -189.531 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.936 local terms energy: -97.135204 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.054 (S_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: 140 Temperature: 0.900000 Total energy: -487.370404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.370404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.387300 (E_RNA) where: Base-Base interactions energy: -338.511 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.003 local terms energy: -148.873570 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -489.886791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.886791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.050106 (E_RNA) where: Base-Base interactions energy: -336.847 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.874 local terms energy: -152.328965 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.163 (S_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: 140 Temperature: 1.000000 Total energy: -478.664036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.664036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.854888 (E_RNA) where: Base-Base interactions energy: -332.165 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.725 local terms energy: -145.964753 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -474.313370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.313370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.313370 (E_RNA) where: Base-Base interactions energy: -333.342 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.257 local terms energy: -140.714549 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -430.498070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.498070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.581981 (E_RNA) where: Base-Base interactions energy: -289.965 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.064 local terms energy: -140.552925 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -431.301949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.301949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.598223 (E_RNA) where: Base-Base interactions energy: -285.584 where: short stacking energy: -143.164 Base-Backbone interact. energy: -0.213 local terms energy: -145.801984 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.296 (S_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: -337.649548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.649548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.827338 (E_RNA) where: Base-Base interactions energy: -215.593 where: short stacking energy: -100.377 Base-Backbone interact. energy: -0.784 local terms energy: -121.451007 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -379.817164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.817164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.089827 (E_RNA) where: Base-Base interactions energy: -259.944 where: short stacking energy: -116.162 Base-Backbone interact. energy: -0.305 local terms energy: -119.840129 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.273 (S_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: 140 Temperature: 1.300000 Total energy: -279.577985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.577985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.674606 (E_RNA) where: Base-Base interactions energy: -187.942 where: short stacking energy: -93.821 Base-Backbone interact. energy: -0.302 local terms energy: -91.431077 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -13.876 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -291.854425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.854425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.978966 (E_RNA) where: Base-Base interactions energy: -194.936 where: short stacking energy: -87.115 Base-Backbone interact. energy: -0.250 local terms energy: -96.792758 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.125 (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: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -483.275561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.275561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.291229 (E_RNA) where: Base-Base interactions energy: -334.948 where: short stacking energy: -149.677 Base-Backbone interact. energy: 1.146 local terms energy: -149.489517 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. 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: -485.014861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.014861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.157534 (E_RNA) where: Base-Base interactions energy: -327.929 where: short stacking energy: -145.114 Base-Backbone interact. energy: -0.001 local terms energy: -157.227149 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.143 (S_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: 141 Temperature: 1.000000 Total energy: -477.200949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.200949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.229787 (E_RNA) where: Base-Base interactions energy: -330.368 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.344 local terms energy: -146.518142 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -472.505298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.505298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.536069 (E_RNA) where: Base-Base interactions energy: -318.401 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.079 local terms energy: -154.055947 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.031 (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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -419.424105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.424105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.651807 (E_RNA) where: Base-Base interactions energy: -276.922 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.165 local terms energy: -142.564335 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -37.660 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: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -407.449613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.449613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.449613 (E_RNA) where: Base-Base interactions energy: -271.863 where: short stacking energy: -132.130 Base-Backbone interact. energy: -0.025 local terms energy: -135.562181 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -342.527445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.527445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.593583 (E_RNA) where: Base-Base interactions energy: -238.640 where: short stacking energy: -116.467 Base-Backbone interact. energy: 0.591 local terms energy: -104.544035 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -330.102134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.102134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.107865 (E_RNA) where: Base-Base interactions energy: -208.935 where: short stacking energy: -90.134 Base-Backbone interact. energy: 0.068 local terms energy: -121.241132 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -282.797579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.797579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.804877 (E_RNA) where: Base-Base interactions energy: -178.697 where: short stacking energy: -80.612 Base-Backbone interact. energy: 0.360 local terms energy: -104.467678 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -282.674852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.674852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.739540 (E_RNA) where: Base-Base interactions energy: -191.253 where: short stacking energy: -90.109 Base-Backbone interact. energy: -0.845 local terms energy: -90.642155 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -17.562 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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -490.969062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.969062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.976008 (E_RNA) where: Base-Base interactions energy: -339.249 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.001 local terms energy: -151.726538 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.007 (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: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -470.362381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.362381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362381 (E_RNA) where: Base-Base interactions energy: -328.663 where: short stacking energy: -149.217 Base-Backbone interact. energy: -0.672 local terms energy: -141.026734 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -476.366524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.366524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.384175 (E_RNA) where: Base-Base interactions energy: -330.221 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.005 local terms energy: -146.158348 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.018 (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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -460.729267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.729267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.736065 (E_RNA) where: Base-Base interactions energy: -323.768 where: short stacking energy: -144.189 Base-Backbone interact. energy: -0.087 local terms energy: -136.880927 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.007 (S_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: 142 Temperature: 1.100000 Total energy: -410.458395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.458395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.507902 (E_RNA) where: Base-Base interactions energy: -271.154 where: short stacking energy: -123.973 Base-Backbone interact. energy: -0.810 local terms energy: -138.543609 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.050 (S_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: 142 Temperature: 1.150000 Total energy: -412.287410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.287410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.301233 (E_RNA) where: Base-Base interactions energy: -266.039 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.419 local terms energy: -145.843096 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -345.404015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.404015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.519492 (E_RNA) where: Base-Base interactions energy: -221.934 where: short stacking energy: -99.546 Base-Backbone interact. energy: -0.283 local terms energy: -123.302606 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.115 (S_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: 142 Temperature: 1.250000 Total energy: -332.290182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.290182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.537368 (E_RNA) where: Base-Base interactions energy: -221.178 where: short stacking energy: -103.760 Base-Backbone interact. energy: -0.419 local terms energy: -110.940702 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -288.273196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.273196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.384688 (E_RNA) where: Base-Base interactions energy: -192.951 where: short stacking energy: -89.707 Base-Backbone interact. energy: -0.332 local terms energy: -95.101603 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.111 (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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -275.348927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.348927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.420255 (E_RNA) where: Base-Base interactions energy: -188.706 where: short stacking energy: -79.863 Base-Backbone interact. energy: -0.476 local terms energy: -86.237870 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -13.758 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -486.260857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.260857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.268977 (E_RNA) where: Base-Base interactions energy: -333.173 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.198 local terms energy: -152.897469 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -470.021302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.021302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.118186 (E_RNA) where: Base-Base interactions energy: -323.646 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.003 local terms energy: -146.468822 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -41.973 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: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -476.320007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.320007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.497455 (E_RNA) where: Base-Base interactions energy: -323.439 where: short stacking energy: -151.038 Base-Backbone interact. energy: -1.750 local terms energy: -151.308416 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -45.710 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -430.642551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.642551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.652095 (E_RNA) where: Base-Base interactions energy: -284.972 where: short stacking energy: -128.180 Base-Backbone interact. energy: -0.010 local terms energy: -145.669714 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -430.493562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.493562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.509706 (E_RNA) where: Base-Base interactions energy: -304.293 where: short stacking energy: -139.029 Base-Backbone interact. energy: -0.158 local terms energy: -126.058970 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.016 (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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -405.735526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.735526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.088763 (E_RNA) where: Base-Base interactions energy: -275.695 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.805 local terms energy: -129.589032 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -38.400 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: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -318.584672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.584672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.584672 (E_RNA) where: Base-Base interactions energy: -212.107 where: short stacking energy: -101.194 Base-Backbone interact. energy: 0.657 local terms energy: -107.134920 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -286.296613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.296613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.305290 (E_RNA) where: Base-Base interactions energy: -181.920 where: short stacking energy: -79.140 Base-Backbone interact. energy: -0.353 local terms energy: -104.031671 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.009 (S_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: 143 Temperature: 1.300000 Total energy: -295.911750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.911750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.111099 (E_RNA) where: Base-Base interactions energy: -195.816 where: short stacking energy: -85.474 Base-Backbone interact. energy: -0.211 local terms energy: -100.083700 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -16.066 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: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -280.828984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.828984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.874389 (E_RNA) where: Base-Base interactions energy: -180.117 where: short stacking energy: -85.005 Base-Backbone interact. energy: -1.016 local terms energy: -99.741284 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.045 (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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -483.194328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.194328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.280902 (E_RNA) where: Base-Base interactions energy: -330.552 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.070 local terms energy: -152.659516 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -467.924838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.924838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.946193 (E_RNA) where: Base-Base interactions energy: -318.615 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.476 local terms energy: -148.854756 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -472.807439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.807439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.022654 (E_RNA) where: Base-Base interactions energy: -320.862 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.060 local terms energy: -152.100645 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -46.573 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -450.591820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.591820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.600526 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -139.972 Base-Backbone interact. energy: -0.118 local terms energy: -131.541446 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -424.488567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.488567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.604707 (E_RNA) where: Base-Base interactions energy: -296.313 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.169 local terms energy: -128.122490 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -415.021065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.021065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.265573 (E_RNA) where: Base-Base interactions energy: -290.861 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.227 local terms energy: -124.177586 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.245 (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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -315.293620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.293620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.489092 (E_RNA) where: Base-Base interactions energy: -208.651 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.179 local terms energy: -106.659400 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -22.076 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: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -290.888753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.888753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.904283 (E_RNA) where: Base-Base interactions energy: -178.324 where: short stacking energy: -82.293 Base-Backbone interact. energy: -0.318 local terms energy: -112.262420 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.016 (S_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: -286.906783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.906783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.021028 (E_RNA) where: Base-Base interactions energy: -190.875 where: short stacking energy: -80.819 Base-Backbone interact. energy: -0.586 local terms energy: -95.559752 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.114 (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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -318.438434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.438434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.667105 (E_RNA) where: Base-Base interactions energy: -207.685 where: short stacking energy: -89.748 Base-Backbone interact. energy: -0.754 local terms energy: -110.227697 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -485.503278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.503278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.648007 (E_RNA) where: Base-Base interactions energy: -328.622 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.269 local terms energy: -156.757403 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.145 (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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -480.992780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.992780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.003594 (E_RNA) where: Base-Base interactions energy: -328.953 where: short stacking energy: -157.834 Base-Backbone interact. energy: 0.399 local terms energy: -152.449846 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.011 (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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -461.234250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.234250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.522820 (E_RNA) where: Base-Base interactions energy: -307.494 where: short stacking energy: -141.793 Base-Backbone interact. energy: -0.178 local terms energy: -153.851379 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -43.674 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: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -461.698079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.698079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.812353 (E_RNA) where: Base-Base interactions energy: -313.927 where: short stacking energy: -146.982 Base-Backbone interact. energy: -1.205 local terms energy: -146.680149 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -463.556379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.556379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.564562 (E_RNA) where: Base-Base interactions energy: -325.434 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.363 local terms energy: -137.767612 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.008 (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: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -408.026527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.026527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.255711 (E_RNA) where: Base-Base interactions energy: -279.165 where: short stacking energy: -127.903 Base-Backbone interact. energy: 0.036 local terms energy: -129.127090 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -366.833142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.833142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.122502 (E_RNA) where: Base-Base interactions energy: -257.490 where: short stacking energy: -109.090 Base-Backbone interact. energy: -0.749 local terms energy: -108.883488 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -21.204 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -325.685514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.685514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.753869 (E_RNA) where: Base-Base interactions energy: -221.611 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.460 local terms energy: -103.682354 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.068 (S_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: 145 Temperature: 1.300000 Total energy: -289.433659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.433659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.463895 (E_RNA) where: Base-Base interactions energy: -185.515 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.131 local terms energy: -103.817775 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.030 (S_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: 145 Temperature: 1.350000 Total energy: -304.410251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.410251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.415493 (E_RNA) where: Base-Base interactions energy: -209.661 where: short stacking energy: -89.907 Base-Backbone interact. energy: -0.751 local terms energy: -94.003506 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.005 (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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -484.071801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.071801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.205483 (E_RNA) where: Base-Base interactions energy: -334.223 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.001 local terms energy: -149.981968 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.134 (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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -476.377219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.377219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.415808 (E_RNA) where: Base-Base interactions energy: -328.167 where: short stacking energy: -150.889 Base-Backbone interact. energy: -0.888 local terms energy: -147.360966 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.039 (S_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: 146 Temperature: 1.000000 Total energy: -478.059989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.059989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.178975 (E_RNA) where: Base-Base interactions energy: -329.546 where: short stacking energy: -151.951 Base-Backbone interact. energy: 0.723 local terms energy: -149.355546 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.119 (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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -460.350138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.350138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.594441 (E_RNA) where: Base-Base interactions energy: -321.985 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.005 local terms energy: -138.605051 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -455.199718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.199718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.361089 (E_RNA) where: Base-Base interactions energy: -323.161 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.208 local terms energy: -131.992397 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.161 (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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -405.993305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.993305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.037326 (E_RNA) where: Base-Base interactions energy: -276.092 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.755 local terms energy: -129.191145 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.044 (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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -358.834357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.834357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.938837 (E_RNA) where: Base-Base interactions energy: -234.352 where: short stacking energy: -101.773 Base-Backbone interact. energy: -0.997 local terms energy: -123.590246 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.104 (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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -327.845998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.845998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.066761 (E_RNA) where: Base-Base interactions energy: -207.418 where: short stacking energy: -94.895 Base-Backbone interact. energy: -0.692 local terms energy: -119.956885 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.221 (S_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: 146 Temperature: 1.300000 Total energy: -329.021427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.021427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.071618 (E_RNA) where: Base-Base interactions energy: -210.811 where: short stacking energy: -100.713 Base-Backbone interact. energy: -0.133 local terms energy: -118.128321 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -269.120440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.120440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.248661 (E_RNA) where: Base-Base interactions energy: -165.068 where: short stacking energy: -74.458 Base-Backbone interact. energy: -0.939 local terms energy: -103.240786 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.128 (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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -489.620021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.620021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.641052 (E_RNA) where: Base-Base interactions energy: -333.081 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.017 local terms energy: -156.543791 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -491.252978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.252978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.256591 (E_RNA) where: Base-Base interactions energy: -340.983 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.583 local terms energy: -149.690936 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.004 (S_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: 147 Temperature: 1.000000 Total energy: -467.316003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.316003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.569658 (E_RNA) where: Base-Base interactions energy: -316.461 where: short stacking energy: -138.897 Base-Backbone interact. energy: 0.517 local terms energy: -151.625205 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -465.046012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.046012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.088941 (E_RNA) where: Base-Base interactions energy: -311.623 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.301 local terms energy: -153.164638 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.043 (S_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: 147 Temperature: 1.100000 Total energy: -460.520127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.520127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.710690 (E_RNA) where: Base-Base interactions energy: -317.793 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.003 local terms energy: -142.914591 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.191 (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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -402.118031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.118031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.118031 (E_RNA) where: Base-Base interactions energy: -282.568 where: short stacking energy: -126.550 Base-Backbone interact. energy: 0.972 local terms energy: -120.521760 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -358.555353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.555353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.592439 (E_RNA) where: Base-Base interactions energy: -242.133 where: short stacking energy: -109.041 Base-Backbone interact. energy: 0.343 local terms energy: -116.802097 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 0.037 (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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -306.380437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.380437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.736392 (E_RNA) where: Base-Base interactions energy: -204.951 where: short stacking energy: -81.387 Base-Backbone interact. energy: -0.095 local terms energy: -101.690990 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -289.800058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.800058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.967875 (E_RNA) where: Base-Base interactions energy: -188.555 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.483 local terms energy: -100.929254 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.168 (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: 147 Temperature: 1.350000 Total energy: -273.352851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.451446 (E_RNA) where: Base-Base interactions energy: -185.278 where: short stacking energy: -92.680 Base-Backbone interact. energy: -0.112 local terms energy: -88.061677 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.099 (S_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: 148 Temperature: 0.900000 Total energy: -492.148909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.148909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.149572 (E_RNA) where: Base-Base interactions energy: -340.893 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.036 local terms energy: -151.221173 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.001 (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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -483.311768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.311768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.356584 (E_RNA) where: Base-Base interactions energy: -329.790 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.592 local terms energy: -152.974699 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.045 (S_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: 148 Temperature: 1.000000 Total energy: -478.985244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.985244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.153674 (E_RNA) where: Base-Base interactions energy: -327.992 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.092 local terms energy: -151.069801 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.168 (S_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: 148 Temperature: 1.050000 Total energy: -466.380577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.380577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.518796 (E_RNA) where: Base-Base interactions energy: -311.531 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.038 local terms energy: -154.949809 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.138 (S_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: 148 Temperature: 1.100000 Total energy: -451.765584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.765584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.811628 (E_RNA) where: Base-Base interactions energy: -321.856 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.032 local terms energy: -129.923155 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.046 (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: 148 Temperature: 1.150000 Total energy: -408.936043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.936043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.009888 (E_RNA) where: Base-Base interactions energy: -281.736 where: short stacking energy: -124.257 Base-Backbone interact. energy: -0.113 local terms energy: -127.160130 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.074 (S_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: 148 Temperature: 1.200000 Total energy: -327.939255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.939255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.939255 (E_RNA) where: Base-Base interactions energy: -216.080 where: short stacking energy: -96.219 Base-Backbone interact. energy: -0.267 local terms energy: -111.592960 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -320.943196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.943196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.078205 (E_RNA) where: Base-Base interactions energy: -204.638 where: short stacking energy: -100.367 Base-Backbone interact. energy: 1.251 local terms energy: -117.690842 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -301.029485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.029485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.188684 (E_RNA) where: Base-Base interactions energy: -200.688 where: short stacking energy: -76.919 Base-Backbone interact. energy: -0.582 local terms energy: -99.918749 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -282.028687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.028687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.064047 (E_RNA) where: Base-Base interactions energy: -191.572 where: short stacking energy: -84.930 Base-Backbone interact. energy: 0.198 local terms energy: -90.690359 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.035 (S_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: 149 Temperature: 0.900000 Total energy: -494.124459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.124459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.170436 (E_RNA) where: Base-Base interactions energy: -339.364 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.310 local terms energy: -154.497131 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.046 (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: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -482.700542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.700542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.786576 (E_RNA) where: Base-Base interactions energy: -335.480 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.002 local terms energy: -147.304670 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.086 (S_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: 149 Temperature: 1.000000 Total energy: -477.810990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.810990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.822949 (E_RNA) where: Base-Base interactions energy: -324.089 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.248 local terms energy: -153.486303 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.012 (S_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: 149 Temperature: 1.050000 Total energy: -434.676220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.676220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.682993 (E_RNA) where: Base-Base interactions energy: -293.729 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.080 local terms energy: -140.873548 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.007 (S_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: 149 Temperature: 1.100000 Total energy: -443.338043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.338043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.445812 (E_RNA) where: Base-Base interactions energy: -306.175 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.093 local terms energy: -137.177635 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -414.715536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.715536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.751914 (E_RNA) where: Base-Base interactions energy: -279.297 where: short stacking energy: -133.156 Base-Backbone interact. energy: -0.006 local terms energy: -135.448545 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.036 (S_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: 149 Temperature: 1.200000 Total energy: -388.266068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.266068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.299650 (E_RNA) where: Base-Base interactions energy: -269.848 where: short stacking energy: -130.511 Base-Backbone interact. energy: -0.049 local terms energy: -118.402918 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.034 (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: 149 Temperature: 1.250000 Total energy: -294.487398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.487398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.799121 (E_RNA) where: Base-Base interactions energy: -182.268 where: short stacking energy: -82.110 Base-Backbone interact. energy: -0.252 local terms energy: -112.279359 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -19.207 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -321.903152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.903152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.945459 (E_RNA) where: Base-Base interactions energy: -213.351 where: short stacking energy: -88.825 Base-Backbone interact. energy: -0.387 local terms energy: -108.207815 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.042 (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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -259.599004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.599004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.903590 (E_RNA) where: Base-Base interactions energy: -172.147 where: short stacking energy: -70.343 Base-Backbone interact. energy: -0.488 local terms energy: -87.268204 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -8.025 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -486.080443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.080443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.080443 (E_RNA) where: Base-Base interactions energy: -339.745 where: short stacking energy: -147.975 Base-Backbone interact. energy: -1.188 local terms energy: -145.146925 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -481.174626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.174626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.355798 (E_RNA) where: Base-Base interactions energy: -325.657 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.091 local terms energy: -155.607646 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -46.827 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: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -467.992111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.992111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.992111 (E_RNA) where: Base-Base interactions energy: -319.494 where: short stacking energy: -143.982 Base-Backbone interact. energy: -0.426 local terms energy: -148.071559 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -427.322556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.322556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.452661 (E_RNA) where: Base-Base interactions energy: -286.887 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.423 local terms energy: -140.143314 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.130 (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: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -446.065582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.065582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.129935 (E_RNA) where: Base-Base interactions energy: -312.656 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.090 local terms energy: -133.383844 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -402.718054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.718054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.799541 (E_RNA) where: Base-Base interactions energy: -264.636 where: short stacking energy: -119.700 Base-Backbone interact. energy: -0.332 local terms energy: -137.830839 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -375.117354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.117354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.220922 (E_RNA) where: Base-Base interactions energy: -259.441 where: short stacking energy: -112.593 Base-Backbone interact. energy: 0.879 local terms energy: -116.658120 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.104 (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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -297.025883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.025883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.505514 (E_RNA) where: Base-Base interactions energy: -193.368 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.179 local terms energy: -103.958777 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.480 (S_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: 150 Temperature: 1.300000 Total energy: -330.382038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.382038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.731626 (E_RNA) where: Base-Base interactions energy: -222.930 where: short stacking energy: -100.715 Base-Backbone interact. energy: -0.265 local terms energy: -107.536694 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -287.570854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.570854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.814048 (E_RNA) where: Base-Base interactions energy: -191.096 where: short stacking energy: -88.631 Base-Backbone interact. energy: -0.635 local terms energy: -96.083730 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.243 (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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -490.003230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.003230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.003230 (E_RNA) where: Base-Base interactions energy: -330.110 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.956 local terms energy: -158.937595 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -476.308589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.308589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.542362 (E_RNA) where: Base-Base interactions energy: -330.368 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.017 local terms energy: -146.156985 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.234 (S_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: 151 Temperature: 1.000000 Total energy: -476.137108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.137108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.218600 (E_RNA) where: Base-Base interactions energy: -328.975 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.156 local terms energy: -147.087083 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.081 (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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -451.082168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.082168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.146708 (E_RNA) where: Base-Base interactions energy: -317.821 where: short stacking energy: -139.558 Base-Backbone interact. energy: 0.130 local terms energy: -133.455665 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -39.195 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -453.668202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.668202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.757312 (E_RNA) where: Base-Base interactions energy: -312.170 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.047 local terms energy: -141.541087 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.089 (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: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -384.268877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.268877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.449060 (E_RNA) where: Base-Base interactions energy: -263.698 where: short stacking energy: -120.140 Base-Backbone interact. energy: 0.357 local terms energy: -121.108230 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.180 (S_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: -410.079436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.079436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.079436 (E_RNA) where: Base-Base interactions energy: -278.061 where: short stacking energy: -122.108 Base-Backbone interact. energy: -0.474 local terms energy: -131.544413 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -348.126410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.126410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.308416 (E_RNA) where: Base-Base interactions energy: -225.007 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.344 local terms energy: -122.957387 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.182 (S_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: -305.293130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.293130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.552116 (E_RNA) where: Base-Base interactions energy: -184.321 where: short stacking energy: -94.978 Base-Backbone interact. energy: -1.643 local terms energy: -119.587961 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -266.851316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.851316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.130867 (E_RNA) where: Base-Base interactions energy: -169.497 where: short stacking energy: -75.017 Base-Backbone interact. energy: -0.135 local terms energy: -97.498396 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -494.045474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.045474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.068459 (E_RNA) where: Base-Base interactions energy: -341.554 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.099 local terms energy: -152.415301 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.023 (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: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -486.839072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.839072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.853358 (E_RNA) where: Base-Base interactions energy: -330.493 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.103 local terms energy: -156.257929 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.014 (S_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: 152 Temperature: 1.000000 Total energy: -471.114049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.114049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.116052 (E_RNA) where: Base-Base interactions energy: -321.572 where: short stacking energy: -144.601 Base-Backbone interact. energy: -0.086 local terms energy: -149.458480 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.002 (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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -460.448383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.448383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.483737 (E_RNA) where: Base-Base interactions energy: -313.374 where: short stacking energy: -138.237 Base-Backbone interact. energy: -0.016 local terms energy: -147.093117 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 0.035 (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: 152 Temperature: 1.100000 Total energy: -458.747146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.747146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.853454 (E_RNA) where: Base-Base interactions energy: -315.185 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.164 local terms energy: -143.505055 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -354.527542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.527542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.527542 (E_RNA) where: Base-Base interactions energy: -233.733 where: short stacking energy: -115.324 Base-Backbone interact. energy: -0.146 local terms energy: -120.648708 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -410.274560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.274560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.595257 (E_RNA) where: Base-Base interactions energy: -276.103 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.606 local terms energy: -133.885855 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.321 (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: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -337.249390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.249390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.268469 (E_RNA) where: Base-Base interactions energy: -218.069 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.930 local terms energy: -118.269511 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.019 (S_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: 152 Temperature: 1.300000 Total energy: -308.396126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.396126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.421108 (E_RNA) where: Base-Base interactions energy: -200.945 where: short stacking energy: -76.382 Base-Backbone interact. energy: -0.215 local terms energy: -107.261345 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -293.766846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.766846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.830461 (E_RNA) where: Base-Base interactions energy: -194.478 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.227 local terms energy: -99.125985 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.064 (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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -492.230536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.230536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.230536 (E_RNA) where: Base-Base interactions energy: -336.645 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.490 local terms energy: -155.095528 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -479.760296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.760296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.774554 (E_RNA) where: Base-Base interactions energy: -327.804 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.078 local terms energy: -151.892993 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -478.080605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.080605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.098682 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.123 local terms energy: -147.742228 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.018 (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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -454.986008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.986008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.013339 (E_RNA) where: Base-Base interactions energy: -314.301 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.319 local terms energy: -140.393413 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -466.080306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.080306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.114741 (E_RNA) where: Base-Base interactions energy: -320.638 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.008 local terms energy: -145.468555 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.034 (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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -416.588648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.588648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.688455 (E_RNA) where: Base-Base interactions energy: -290.475 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.316 local terms energy: -125.897964 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -36.026 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: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -384.134802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.134802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.410026 (E_RNA) where: Base-Base interactions energy: -261.548 where: short stacking energy: -122.587 Base-Backbone interact. energy: -0.085 local terms energy: -122.776732 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -34.445 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: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -324.646657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.646657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.802032 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -94.011 Base-Backbone interact. energy: -0.266 local terms energy: -104.946671 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.155 (S_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: 153 Temperature: 1.300000 Total energy: -352.382599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.382599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.539924 (E_RNA) where: Base-Base interactions energy: -227.656 where: short stacking energy: -105.585 Base-Backbone interact. energy: -1.814 local terms energy: -123.070178 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.157 (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: 153 Temperature: 1.350000 Total energy: -281.557411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.557411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.729012 (E_RNA) where: Base-Base interactions energy: -179.403 where: short stacking energy: -82.717 Base-Backbone interact. energy: -0.497 local terms energy: -101.828561 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -496.807917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.807917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.842178 (E_RNA) where: Base-Base interactions energy: -339.548 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.042 local terms energy: -157.251588 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -484.560096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.560096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.573263 (E_RNA) where: Base-Base interactions energy: -332.085 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.061 local terms energy: -152.427139 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -478.153715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.153715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.242975 (E_RNA) where: Base-Base interactions energy: -326.152 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.018 local terms energy: -152.072553 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -469.960039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.960039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.145566 (E_RNA) where: Base-Base interactions energy: -324.468 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.458 local terms energy: -145.219973 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -453.547338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.547338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.590698 (E_RNA) where: Base-Base interactions energy: -317.887 where: short stacking energy: -146.452 Base-Backbone interact. energy: -0.002 local terms energy: -135.701936 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -428.183689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.183689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.246780 (E_RNA) where: Base-Base interactions energy: -283.734 where: short stacking energy: -130.806 Base-Backbone interact. energy: -1.300 local terms energy: -143.212455 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.063 (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: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -393.013837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.013837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.201644 (E_RNA) where: Base-Base interactions energy: -267.274 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.386 local terms energy: -125.541351 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.188 (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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -300.482164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.482164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.504302 (E_RNA) where: Base-Base interactions energy: -197.262 where: short stacking energy: -87.640 Base-Backbone interact. energy: 0.726 local terms energy: -103.967623 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.022 (S_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: 154 Temperature: 1.300000 Total energy: -322.751498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.751498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.227630 (E_RNA) where: Base-Base interactions energy: -212.219 where: short stacking energy: -95.772 Base-Backbone interact. energy: -0.153 local terms energy: -110.854994 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -21.312 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -322.041284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.041284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.280480 (E_RNA) where: Base-Base interactions energy: -206.380 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.122 local terms energy: -115.778292 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -23.863 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: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -493.513137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.513137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.523776 (E_RNA) where: Base-Base interactions energy: -331.273 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.038 local terms energy: -162.212417 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -478.454838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.454838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.519159 (E_RNA) where: Base-Base interactions energy: -327.480 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.287 local terms energy: -150.751904 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -472.727724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.727724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.867898 (E_RNA) where: Base-Base interactions energy: -321.903 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.091 local terms energy: -150.873458 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.140 (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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -474.154859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.154859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.260914 (E_RNA) where: Base-Base interactions energy: -328.471 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.085 local terms energy: -145.704915 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.106 (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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -465.232209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.232209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.499353 (E_RNA) where: Base-Base interactions energy: -320.551 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.769 local terms energy: -144.179806 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -455.689791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.689791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.694786 (E_RNA) where: Base-Base interactions energy: -303.838 where: short stacking energy: -132.989 Base-Backbone interact. energy: -0.250 local terms energy: -151.606654 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.005 (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: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -370.026691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.026691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.076316 (E_RNA) where: Base-Base interactions energy: -249.117 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.215 local terms energy: -120.745066 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -332.921677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.921677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.930019 (E_RNA) where: Base-Base interactions energy: -218.102 where: short stacking energy: -101.355 Base-Backbone interact. energy: -0.333 local terms energy: -114.494962 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.008 (S_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: 155 Temperature: 1.300000 Total energy: -288.809467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.809467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.058483 (E_RNA) where: Base-Base interactions energy: -185.221 where: short stacking energy: -82.617 Base-Backbone interact. energy: -0.188 local terms energy: -103.649449 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -16.194 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -320.991737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.991737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.011770 (E_RNA) where: Base-Base interactions energy: -209.998 where: short stacking energy: -92.785 Base-Backbone interact. energy: 1.332 local terms energy: -112.345619 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -487.890865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.890865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.893409 (E_RNA) where: Base-Base interactions energy: -335.595 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.099 local terms energy: -152.199680 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.003 (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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -475.715259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.715259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.756272 (E_RNA) where: Base-Base interactions energy: -332.476 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.003 local terms energy: -143.277044 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -468.790687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.790687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.810717 (E_RNA) where: Base-Base interactions energy: -328.935 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.004 local terms energy: -139.871569 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -463.556953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.556953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.746588 (E_RNA) where: Base-Base interactions energy: -317.553 where: short stacking energy: -143.844 Base-Backbone interact. energy: -0.410 local terms energy: -145.783309 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -450.854158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.854158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.962068 (E_RNA) where: Base-Base interactions energy: -313.313 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.244 local terms energy: -137.405722 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -429.428212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.428212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.476238 (E_RNA) where: Base-Base interactions energy: -289.725 where: short stacking energy: -118.754 Base-Backbone interact. energy: -0.004 local terms energy: -139.746595 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -357.692587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.692587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.093120 (E_RNA) where: Base-Base interactions energy: -235.348 where: short stacking energy: -116.999 Base-Backbone interact. energy: -0.594 local terms energy: -122.151272 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -26.923 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -305.347990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.347990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.398210 (E_RNA) where: Base-Base interactions energy: -191.420 where: short stacking energy: -87.971 Base-Backbone interact. energy: 0.995 local terms energy: -114.973379 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.050 (S_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: -331.061715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.061715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.199426 (E_RNA) where: Base-Base interactions energy: -227.923 where: short stacking energy: -118.245 Base-Backbone interact. energy: -1.288 local terms energy: -101.988566 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.138 (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: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -317.045864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.045864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.190246 (E_RNA) where: Base-Base interactions energy: -219.403 where: short stacking energy: -103.559 Base-Backbone interact. energy: 0.058 local terms energy: -97.845272 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.144 (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: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -489.089483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.089483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.104367 (E_RNA) where: Base-Base interactions energy: -336.342 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.044 local terms energy: -152.718524 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.015 (S_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: 157 Temperature: 0.950000 Total energy: -479.711653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.711653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.761766 (E_RNA) where: Base-Base interactions energy: -335.454 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.015 local terms energy: -144.292736 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.050 (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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -471.800011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.800011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.909248 (E_RNA) where: Base-Base interactions energy: -324.704 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.053 local terms energy: -147.152251 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -466.488689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.488689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.536994 (E_RNA) where: Base-Base interactions energy: -319.992 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.018 local terms energy: -146.527484 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -422.633818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.633818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.719860 (E_RNA) where: Base-Base interactions energy: -281.372 where: short stacking energy: -131.004 Base-Backbone interact. energy: -0.119 local terms energy: -141.228907 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. 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: -432.162529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.162529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.179603 (E_RNA) where: Base-Base interactions energy: -295.177 where: short stacking energy: -134.129 Base-Backbone interact. energy: -0.280 local terms energy: -136.722216 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -344.544992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.544992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.631417 (E_RNA) where: Base-Base interactions energy: -223.855 where: short stacking energy: -107.138 Base-Backbone interact. energy: -0.588 local terms energy: -120.188339 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -288.797909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.797909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.845014 (E_RNA) where: Base-Base interactions energy: -176.439 where: short stacking energy: -81.925 Base-Backbone interact. energy: -0.083 local terms energy: -112.322207 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 0.047 (S_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: -313.129070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.129070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.430779 (E_RNA) where: Base-Base interactions energy: -196.034 where: short stacking energy: -84.674 Base-Backbone interact. energy: -0.144 local terms energy: -117.253286 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -18.959 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: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -289.958552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.958552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.155115 (E_RNA) where: Base-Base interactions energy: -191.271 where: short stacking energy: -95.876 Base-Backbone interact. energy: -0.150 local terms energy: -98.734876 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -499.228532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.228532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305570 (E_RNA) where: Base-Base interactions energy: -341.671 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.124 local terms energy: -157.510768 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.077 (S_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: 158 Temperature: 0.950000 Total energy: -482.714099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.714099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.777126 (E_RNA) where: Base-Base interactions energy: -323.036 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.297 local terms energy: -159.443478 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.063 (S_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: 158 Temperature: 1.000000 Total energy: -473.984149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.984149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.138354 (E_RNA) where: Base-Base interactions energy: -324.999 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.348 local terms energy: -148.791075 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.154 (S_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: 158 Temperature: 1.050000 Total energy: -465.916629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.916629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992350 (E_RNA) where: Base-Base interactions energy: -324.023 where: short stacking energy: -146.591 Base-Backbone interact. energy: -0.331 local terms energy: -141.637645 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.076 (S_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: 158 Temperature: 1.100000 Total energy: -410.340572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.340572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.415098 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -131.867 Base-Backbone interact. energy: -1.337 local terms energy: -140.240441 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -407.008582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.008582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.056215 (E_RNA) where: Base-Base interactions energy: -281.371 where: short stacking energy: -128.116 Base-Backbone interact. energy: -0.781 local terms energy: -124.904346 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -329.053635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.053635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.119244 (E_RNA) where: Base-Base interactions energy: -218.484 where: short stacking energy: -102.982 Base-Backbone interact. energy: -0.049 local terms energy: -110.585652 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -371.923061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.923061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.123325 (E_RNA) where: Base-Base interactions energy: -242.326 where: short stacking energy: -103.261 Base-Backbone interact. energy: -0.652 local terms energy: -129.145543 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.200 (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: 158 Temperature: 1.300000 Total energy: -304.611846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.611846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.749121 (E_RNA) where: Base-Base interactions energy: -194.767 where: short stacking energy: -88.301 Base-Backbone interact. energy: -1.141 local terms energy: -108.841494 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -315.484576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.484576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.638321 (E_RNA) where: Base-Base interactions energy: -212.297 where: short stacking energy: -98.508 Base-Backbone interact. energy: -0.652 local terms energy: -102.689452 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -490.003313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.003313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.088384 (E_RNA) where: Base-Base interactions energy: -339.746 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.083 local terms energy: -150.258970 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.085 (S_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: 159 Temperature: 0.950000 Total energy: -477.821922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.821922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.859038 (E_RNA) where: Base-Base interactions energy: -335.835 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.139 local terms energy: -141.884544 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.037 (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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -482.657842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.657842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.717419 (E_RNA) where: Base-Base interactions energy: -329.262 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.472 local terms energy: -152.983825 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.060 (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: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -468.268843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.268843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.647658 (E_RNA) where: Base-Base interactions energy: -321.124 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.003 local terms energy: -147.520461 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.379 (S_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: 159 Temperature: 1.100000 Total energy: -411.158985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.158985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.447545 (E_RNA) where: Base-Base interactions energy: -284.649 where: short stacking energy: -134.804 Base-Backbone interact. energy: -0.056 local terms energy: -126.742837 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -34.558 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -416.055553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.055553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.072614 (E_RNA) where: Base-Base interactions energy: -278.415 where: short stacking energy: -130.658 Base-Backbone interact. energy: -1.004 local terms energy: -136.654076 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -352.745166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.745166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.838163 (E_RNA) where: Base-Base interactions energy: -242.601 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.497 local terms energy: -109.739605 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -389.823158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.823158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.950278 (E_RNA) where: Base-Base interactions energy: -264.475 where: short stacking energy: -122.095 Base-Backbone interact. energy: -0.186 local terms energy: -125.289730 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.127 (S_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: 159 Temperature: 1.300000 Total energy: -295.887957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.887957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.969609 (E_RNA) where: Base-Base interactions energy: -195.859 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.656 local terms energy: -99.453936 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -311.893019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.893019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.979737 (E_RNA) where: Base-Base interactions energy: -207.901 where: short stacking energy: -89.361 Base-Backbone interact. energy: 0.435 local terms energy: -104.513152 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.087 (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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -494.646529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.646529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.706082 (E_RNA) where: Base-Base interactions energy: -345.199 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.025 local terms energy: -149.482543 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.060 (S_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: 160 Temperature: 0.950000 Total energy: -474.521437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.521437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.522720 (E_RNA) where: Base-Base interactions energy: -332.253 where: short stacking energy: -149.296 Base-Backbone interact. energy: 0.421 local terms energy: -142.690674 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.001 (S_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: 160 Temperature: 1.000000 Total energy: -471.937438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.937438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.954665 (E_RNA) where: Base-Base interactions energy: -321.832 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.048 local terms energy: -150.074778 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.017 (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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -476.050425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.050425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.051097 (E_RNA) where: Base-Base interactions energy: -322.633 where: short stacking energy: -158.346 Base-Backbone interact. energy: -2.668 local terms energy: -150.749836 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.001 (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: 160 Temperature: 1.100000 Total energy: -444.888758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.888758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.423003 (E_RNA) where: Base-Base interactions energy: -304.146 where: short stacking energy: -143.758 Base-Backbone interact. energy: -0.423 local terms energy: -140.853900 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -43.374 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -413.012870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.012870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.129379 (E_RNA) where: Base-Base interactions energy: -283.536 where: short stacking energy: -129.416 Base-Backbone interact. energy: -0.239 local terms energy: -129.354510 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -380.670071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.670071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.269796 (E_RNA) where: Base-Base interactions energy: -257.866 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.172 local terms energy: -123.231750 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -33.651 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -333.257067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.257067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.486490 (E_RNA) where: Base-Base interactions energy: -227.459 where: short stacking energy: -102.987 Base-Backbone interact. energy: -1.195 local terms energy: -104.831758 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.229 (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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -344.265720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.265720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.310858 (E_RNA) where: Base-Base interactions energy: -226.940 where: short stacking energy: -103.115 Base-Backbone interact. energy: -0.161 local terms energy: -117.209306 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -278.458723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.458723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.534981 (E_RNA) where: Base-Base interactions energy: -179.324 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.415 local terms energy: -98.796003 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -503.130146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.130146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.151015 (E_RNA) where: Base-Base interactions energy: -341.274 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.004 local terms energy: -161.873252 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -486.371093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.371093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.411422 (E_RNA) where: Base-Base interactions energy: -326.601 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.020 local terms energy: -159.790703 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.040 (S_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: 161 Temperature: 1.000000 Total energy: -476.389114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.389114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.389114 (E_RNA) where: Base-Base interactions energy: -329.946 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.158 local terms energy: -146.285625 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -462.590777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.590777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.632571 (E_RNA) where: Base-Base interactions energy: -312.653 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.098 local terms energy: -149.882212 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.042 (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: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -461.422921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.422921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.507648 (E_RNA) where: Base-Base interactions energy: -325.269 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.108 local terms energy: -136.131406 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. 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: -409.345021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.345021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.387121 (E_RNA) where: Base-Base interactions energy: -275.802 where: short stacking energy: -122.288 Base-Backbone interact. energy: -0.063 local terms energy: -133.522114 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -379.824299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.824299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.080181 (E_RNA) where: Base-Base interactions energy: -258.275 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.690 local terms energy: -121.115340 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -340.037976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.037976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.292044 (E_RNA) where: Base-Base interactions energy: -223.139 where: short stacking energy: -89.945 Base-Backbone interact. energy: -0.875 local terms energy: -116.278069 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.254 (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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -320.163466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.163466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.199221 (E_RNA) where: Base-Base interactions energy: -199.345 where: short stacking energy: -86.525 Base-Backbone interact. energy: 0.774 local terms energy: -121.628078 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.036 (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: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -272.203830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.203830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.303122 (E_RNA) where: Base-Base interactions energy: -171.846 where: short stacking energy: -82.322 Base-Backbone interact. energy: 0.451 local terms energy: -100.908846 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -486.240695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.240695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.258537 (E_RNA) where: Base-Base interactions energy: -335.377 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.013 local terms energy: -150.868797 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.018 (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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -476.284166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.284166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.476031 (E_RNA) where: Base-Base interactions energy: -332.817 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.003 local terms energy: -143.655918 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -46.186 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -469.947085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.947085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.032201 (E_RNA) where: Base-Base interactions energy: -326.967 where: short stacking energy: -152.746 Base-Backbone interact. energy: 0.675 local terms energy: -143.740164 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -467.175032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.175032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.485620 (E_RNA) where: Base-Base interactions energy: -320.670 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.001 local terms energy: -146.815415 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -47.084 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -418.063201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.063201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.159858 (E_RNA) where: Base-Base interactions energy: -287.339 where: short stacking energy: -130.596 Base-Backbone interact. energy: -0.104 local terms energy: -130.717196 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -37.795 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: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -429.489887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.489887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.522944 (E_RNA) where: Base-Base interactions energy: -301.513 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.130 local terms energy: -127.880048 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -393.206765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.206765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.321230 (E_RNA) where: Base-Base interactions energy: -267.450 where: short stacking energy: -117.503 Base-Backbone interact. energy: -0.111 local terms energy: -125.759819 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.114 (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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -357.244040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.244040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.262608 (E_RNA) where: Base-Base interactions energy: -245.918 where: short stacking energy: -103.318 Base-Backbone interact. energy: -0.922 local terms energy: -110.422725 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.019 (S_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: 162 Temperature: 1.300000 Total energy: -311.275941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.275941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.598313 (E_RNA) where: Base-Base interactions energy: -210.053 where: short stacking energy: -92.073 Base-Backbone interact. energy: 2.291 local terms energy: -103.836854 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.322 (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: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -284.830138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.830138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.847727 (E_RNA) where: Base-Base interactions energy: -187.312 where: short stacking energy: -83.019 Base-Backbone interact. energy: -0.294 local terms energy: -97.241537 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.018 (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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -487.130384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.130384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.154977 (E_RNA) where: Base-Base interactions energy: -327.359 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.003 local terms energy: -159.793070 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.025 (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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -484.204135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.204135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.256834 (E_RNA) where: Base-Base interactions energy: -326.836 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.021 local terms energy: -157.399770 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.053 (S_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: -473.028311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.028311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.062287 (E_RNA) where: Base-Base interactions energy: -324.336 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.025 local terms energy: -148.701520 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -469.875872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.875872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.976060 (E_RNA) where: Base-Base interactions energy: -321.893 where: short stacking energy: -142.670 Base-Backbone interact. energy: 1.041 local terms energy: -149.123608 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -42.712 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: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -414.655784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.655784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.702475 (E_RNA) where: Base-Base interactions energy: -279.909 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.645 local terms energy: -134.147898 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.047 (S_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: 163 Temperature: 1.150000 Total energy: -409.467188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.467188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.709729 (E_RNA) where: Base-Base interactions energy: -272.847 where: short stacking energy: -126.084 Base-Backbone interact. energy: -0.593 local terms energy: -136.270242 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.243 (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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -416.369795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.369795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.508170 (E_RNA) where: Base-Base interactions energy: -300.134 where: short stacking energy: -131.392 Base-Backbone interact. energy: 1.346 local terms energy: -117.720921 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -390.706405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.706405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.757353 (E_RNA) where: Base-Base interactions energy: -269.933 where: short stacking energy: -119.028 Base-Backbone interact. energy: -0.308 local terms energy: -120.516318 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.051 (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: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -288.811050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.811050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.034260 (E_RNA) where: Base-Base interactions energy: -186.342 where: short stacking energy: -76.845 Base-Backbone interact. energy: -0.233 local terms energy: -102.459075 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -287.017553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.017553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.142715 (E_RNA) where: Base-Base interactions energy: -184.774 where: short stacking energy: -86.390 Base-Backbone interact. energy: -1.540 local terms energy: -100.829428 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.125 (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: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -479.503487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.503487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.523099 (E_RNA) where: Base-Base interactions energy: -327.045 where: short stacking energy: -141.903 Base-Backbone interact. energy: 1.182 local terms energy: -153.659954 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.020 (S_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: 164 Temperature: 0.950000 Total energy: -477.432990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.432990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.481350 (E_RNA) where: Base-Base interactions energy: -331.108 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.166 local terms energy: -146.207340 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.048 (S_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: 164 Temperature: 1.000000 Total energy: -473.942351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.942351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.950468 (E_RNA) where: Base-Base interactions energy: -334.350 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.127 local terms energy: -139.473804 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.008 (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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -455.607159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.607159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.639044 (E_RNA) where: Base-Base interactions energy: -314.753 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.451 local terms energy: -140.435200 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -421.766922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.766922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.895034 (E_RNA) where: Base-Base interactions energy: -291.664 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.035 local terms energy: -130.196095 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.128 (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: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -437.437453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.437453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.521956 (E_RNA) where: Base-Base interactions energy: -305.789 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.180 local terms energy: -131.553589 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.085 (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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -409.300276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.300276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.400112 (E_RNA) where: Base-Base interactions energy: -286.554 where: short stacking energy: -131.895 Base-Backbone interact. energy: -0.197 local terms energy: -122.649327 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -33.542 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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -399.238414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.238414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.320081 (E_RNA) where: Base-Base interactions energy: -275.023 where: short stacking energy: -125.150 Base-Backbone interact. energy: -0.433 local terms energy: -123.863579 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.082 (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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -278.523814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.523814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.579418 (E_RNA) where: Base-Base interactions energy: -188.656 where: short stacking energy: -92.127 Base-Backbone interact. energy: -0.164 local terms energy: -89.759848 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -17.087 Dist. restrs. and SS energy: 0.056 (S_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: -275.080143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.080143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.158644 (E_RNA) where: Base-Base interactions energy: -165.097 where: short stacking energy: -74.932 Base-Backbone interact. energy: -0.241 local terms energy: -109.820936 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -491.639395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.639395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.658994 (E_RNA) where: Base-Base interactions energy: -335.055 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.002 local terms energy: -156.601737 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -478.769133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.769133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.806690 (E_RNA) where: Base-Base interactions energy: -324.088 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.067 local terms energy: -154.652187 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.038 (S_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: 165 Temperature: 1.000000 Total energy: -474.464807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.464807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.478657 (E_RNA) where: Base-Base interactions energy: -330.021 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.044 local terms energy: -144.413175 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.014 (S_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: 165 Temperature: 1.050000 Total energy: -471.844349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.844349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.844349 (E_RNA) where: Base-Base interactions energy: -326.088 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.041 local terms energy: -145.714575 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -413.018798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.018798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.022363 (E_RNA) where: Base-Base interactions energy: -272.374 where: short stacking energy: -125.369 Base-Backbone interact. energy: -0.003 local terms energy: -140.645482 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -420.733882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.733882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.834000 (E_RNA) where: Base-Base interactions energy: -304.752 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.853 local terms energy: -115.228727 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -40.284 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -392.598188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.598188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.743266 (E_RNA) where: Base-Base interactions energy: -260.583 where: short stacking energy: -124.074 Base-Backbone interact. energy: 0.124 local terms energy: -132.283776 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.145 (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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -359.798839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.798839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.265708 (E_RNA) where: Base-Base interactions energy: -241.510 where: short stacking energy: -111.586 Base-Backbone interact. energy: -0.110 local terms energy: -118.645340 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.467 (S_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: 165 Temperature: 1.300000 Total energy: -274.291731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.291731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.314375 (E_RNA) where: Base-Base interactions energy: -169.392 where: short stacking energy: -76.190 Base-Backbone interact. energy: -0.475 local terms energy: -104.447297 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.023 (S_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: -266.135515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.135515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.218245 (E_RNA) where: Base-Base interactions energy: -178.741 where: short stacking energy: -84.211 Base-Backbone interact. energy: -0.014 local terms energy: -87.462848 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -483.136483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.136483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.152293 (E_RNA) where: Base-Base interactions energy: -333.041 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.014 local terms energy: -150.097569 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.016 (S_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: 166 Temperature: 0.950000 Total energy: -472.615813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.615813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.885936 (E_RNA) where: Base-Base interactions energy: -317.080 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.082 local terms energy: -155.723272 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -44.124 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -474.334779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.334779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.463383 (E_RNA) where: Base-Base interactions energy: -327.454 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.094 local terms energy: -146.915337 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.129 (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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -466.927627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.927627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.962971 (E_RNA) where: Base-Base interactions energy: -323.726 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.312 local terms energy: -142.925348 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.035 (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: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -416.193324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.193324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.239316 (E_RNA) where: Base-Base interactions energy: -278.537 where: short stacking energy: -124.049 Base-Backbone interact. energy: -0.039 local terms energy: -137.662943 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.046 (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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -394.032942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.032942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.604933 (E_RNA) where: Base-Base interactions energy: -253.891 where: short stacking energy: -114.019 Base-Backbone interact. energy: -0.566 local terms energy: -140.147909 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -401.268754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.268754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.486328 (E_RNA) where: Base-Base interactions energy: -277.952 where: short stacking energy: -126.646 Base-Backbone interact. energy: -0.160 local terms energy: -123.373729 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -347.597428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.597428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.806812 (E_RNA) where: Base-Base interactions energy: -231.142 where: short stacking energy: -109.481 Base-Backbone interact. energy: -0.852 local terms energy: -115.813524 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.209 (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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -284.836645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.836645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.859540 (E_RNA) where: Base-Base interactions energy: -203.081 where: short stacking energy: -85.249 Base-Backbone interact. energy: -0.028 local terms energy: -81.751223 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -300.109360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.109360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.220514 (E_RNA) where: Base-Base interactions energy: -198.081 where: short stacking energy: -80.453 Base-Backbone interact. energy: -0.403 local terms energy: -101.736614 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -491.190724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.190724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.209825 (E_RNA) where: Base-Base interactions energy: -336.009 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.034 local terms energy: -155.167476 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.019 (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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -479.245050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.245050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.323636 (E_RNA) where: Base-Base interactions energy: -325.338 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.458 local terms energy: -153.527835 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.079 (S_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: 167 Temperature: 1.000000 Total energy: -491.896471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.896471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.988752 (E_RNA) where: Base-Base interactions energy: -334.628 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.002 local terms energy: -157.359584 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.092 (S_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: 167 Temperature: 1.050000 Total energy: -478.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.670855 (E_RNA) where: Base-Base interactions energy: -334.950 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.011 local terms energy: -143.709093 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -417.019675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.019675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.089155 (E_RNA) where: Base-Base interactions energy: -297.446 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.243 local terms energy: -119.400621 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -36.663 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -403.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.023413 (E_RNA) where: Base-Base interactions energy: -271.318 where: short stacking energy: -127.509 Base-Backbone interact. energy: -0.059 local terms energy: -132.646286 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -37.278 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -403.576336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.576336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.263643 (E_RNA) where: Base-Base interactions energy: -276.319 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.256 local terms energy: -127.688092 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -365.772338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.772338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.832013 (E_RNA) where: Base-Base interactions energy: -245.356 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.245 local terms energy: -120.230774 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.060 (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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -287.054234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.054234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.112412 (E_RNA) where: Base-Base interactions energy: -184.112 where: short stacking energy: -85.475 Base-Backbone interact. energy: -0.778 local terms energy: -102.222589 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.058 (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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -308.146676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.146676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.304147 (E_RNA) where: Base-Base interactions energy: -199.236 where: short stacking energy: -95.037 Base-Backbone interact. energy: -0.116 local terms energy: -108.952274 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -496.379726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.379726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.486534 (E_RNA) where: Base-Base interactions energy: -340.065 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.097 local terms energy: -156.325077 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.107 (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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -478.370016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.370016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.495385 (E_RNA) where: Base-Base interactions energy: -329.797 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.007 local terms energy: -148.692148 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.125 (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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -469.193367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.193367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.259558 (E_RNA) where: Base-Base interactions energy: -330.578 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.120 local terms energy: -138.561644 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.066 (S_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: 168 Temperature: 1.050000 Total energy: -455.827584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.827584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.841667 (E_RNA) where: Base-Base interactions energy: -314.335 where: short stacking energy: -139.159 Base-Backbone interact. energy: -1.232 local terms energy: -140.274018 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -449.602814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.602814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.629263 (E_RNA) where: Base-Base interactions energy: -311.532 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.103 local terms energy: -137.993472 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.026 (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: 168 Temperature: 1.150000 Total energy: -395.091755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.091755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.092840 (E_RNA) where: Base-Base interactions energy: -269.303 where: short stacking energy: -121.776 Base-Backbone interact. energy: 0.170 local terms energy: -125.959335 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -402.033144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.033144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.249843 (E_RNA) where: Base-Base interactions energy: -280.787 where: short stacking energy: -127.214 Base-Backbone interact. energy: -0.041 local terms energy: -121.422010 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.217 (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: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -379.898749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.898749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.938532 (E_RNA) where: Base-Base interactions energy: -257.676 where: short stacking energy: -113.166 Base-Backbone interact. energy: 1.217 local terms energy: -123.479291 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.040 (S_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: 168 Temperature: 1.300000 Total energy: -310.678839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.678839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.685458 (E_RNA) where: Base-Base interactions energy: -209.993 where: short stacking energy: -87.638 Base-Backbone interact. energy: -1.183 local terms energy: -99.508875 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.007 (S_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: -256.984265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.984265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.084094 (E_RNA) where: Base-Base interactions energy: -166.363 where: short stacking energy: -70.647 Base-Backbone interact. energy: -0.258 local terms energy: -90.462833 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -12.288 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: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -483.579257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.579257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.669603 (E_RNA) where: Base-Base interactions energy: -328.681 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.141 local terms energy: -154.847710 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.090 (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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -474.159881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.159881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.204582 (E_RNA) where: Base-Base interactions energy: -319.779 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.029 local terms energy: -154.397281 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.045 (S_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: 169 Temperature: 1.000000 Total energy: -484.615614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.615614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.687084 (E_RNA) where: Base-Base interactions energy: -333.480 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.167 local terms energy: -151.039743 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.071 (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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -455.070986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.070986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.377449 (E_RNA) where: Base-Base interactions energy: -309.308 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.238 local terms energy: -145.831015 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -448.841845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.841845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.245542 (E_RNA) where: Base-Base interactions energy: -313.792 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.015 local terms energy: -135.438753 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.404 (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: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -390.554870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.554870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.818057 (E_RNA) where: Base-Base interactions energy: -260.004 where: short stacking energy: -119.467 Base-Backbone interact. energy: -1.149 local terms energy: -129.665315 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -383.883886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.883886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.960800 (E_RNA) where: Base-Base interactions energy: -262.857 where: short stacking energy: -113.108 Base-Backbone interact. energy: 0.464 local terms energy: -121.567638 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -383.131071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.131071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.220188 (E_RNA) where: Base-Base interactions energy: -256.394 where: short stacking energy: -117.846 Base-Backbone interact. energy: -0.757 local terms energy: -126.069246 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.089 (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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -313.700466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.700466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.946528 (E_RNA) where: Base-Base interactions energy: -215.191 where: short stacking energy: -94.863 Base-Backbone interact. energy: 1.044 local terms energy: -99.799421 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.246 (S_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: -291.523445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.523445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.687294 (E_RNA) where: Base-Base interactions energy: -177.530 where: short stacking energy: -81.311 Base-Backbone interact. energy: 0.190 local terms energy: -114.346502 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -485.082250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.082250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.128200 (E_RNA) where: Base-Base interactions energy: -326.654 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.002 local terms energy: -158.471629 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.046 (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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -481.372159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.372159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.372159 (E_RNA) where: Base-Base interactions energy: -335.328 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.125 local terms energy: -145.919216 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -470.585554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.585554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.602441 (E_RNA) where: Base-Base interactions energy: -326.037 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.021 local terms energy: -144.544926 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.017 (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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -463.864473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.864473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.870202 (E_RNA) where: Base-Base interactions energy: -319.907 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.147 local terms energy: -143.816790 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.006 (S_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: 170 Temperature: 1.100000 Total energy: -457.813596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.813596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.847617 (E_RNA) where: Base-Base interactions energy: -310.559 where: short stacking energy: -140.756 Base-Backbone interact. energy: -0.009 local terms energy: -147.279799 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.034 (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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -401.710224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.710224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.098182 (E_RNA) where: Base-Base interactions energy: -271.408 where: short stacking energy: -126.200 Base-Backbone interact. energy: -1.217 local terms energy: -129.473707 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.388 (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: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -384.325430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.325430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.380982 (E_RNA) where: Base-Base interactions energy: -266.687 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.517 local terms energy: -117.177098 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.056 (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: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -344.560692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.560692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.771329 (E_RNA) where: Base-Base interactions energy: -236.540 where: short stacking energy: -110.753 Base-Backbone interact. energy: 0.809 local terms energy: -109.040039 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -23.703 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -300.200829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.200829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.337276 (E_RNA) where: Base-Base interactions energy: -197.745 where: short stacking energy: -91.259 Base-Backbone interact. energy: -0.346 local terms energy: -102.245875 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.136 (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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -271.459322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.459322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.652268 (E_RNA) where: Base-Base interactions energy: -167.068 where: short stacking energy: -74.421 Base-Backbone interact. energy: -0.331 local terms energy: -104.253023 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.193 (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: 171 Temperature: 0.900000 Total energy: -482.899279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.899279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.005882 (E_RNA) where: Base-Base interactions energy: -334.641 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.088 local terms energy: -148.277723 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.107 (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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -480.826644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.826644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.890829 (E_RNA) where: Base-Base interactions energy: -323.659 where: short stacking energy: -147.171 Base-Backbone interact. energy: -0.011 local terms energy: -157.220869 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.064 (S_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: 171 Temperature: 1.000000 Total energy: -476.340548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.340548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.340548 (E_RNA) where: Base-Base interactions energy: -330.115 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.047 local terms energy: -146.178921 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -471.814529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.814529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.971545 (E_RNA) where: Base-Base interactions energy: -321.587 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.237 local terms energy: -150.147381 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -447.532030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.532030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.557799 (E_RNA) where: Base-Base interactions energy: -320.032 where: short stacking energy: -147.461 Base-Backbone interact. energy: 1.200 local terms energy: -128.725881 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.026 (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: 171 Temperature: 1.150000 Total energy: -418.749614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.749614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.866152 (E_RNA) where: Base-Base interactions energy: -280.392 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.086 local terms energy: -138.388727 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -362.570411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.570411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.652755 (E_RNA) where: Base-Base interactions energy: -230.809 where: short stacking energy: -107.836 Base-Backbone interact. energy: -0.481 local terms energy: -131.362227 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -347.692238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.692238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.746458 (E_RNA) where: Base-Base interactions energy: -231.159 where: short stacking energy: -106.269 Base-Backbone interact. energy: 1.010 local terms energy: -117.597369 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.054 (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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -299.614675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.614675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.852430 (E_RNA) where: Base-Base interactions energy: -207.682 where: short stacking energy: -83.696 Base-Backbone interact. energy: 0.429 local terms energy: -92.599514 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.238 (S_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: -290.309911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.309911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.309911 (E_RNA) where: Base-Base interactions energy: -191.532 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.173 local terms energy: -98.605430 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -483.532894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.532894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.563871 (E_RNA) where: Base-Base interactions energy: -333.630 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.657 local terms energy: -149.277103 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.031 (S_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: 172 Temperature: 0.950000 Total energy: -482.239143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.239143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.437308 (E_RNA) where: Base-Base interactions energy: -329.184 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.093 local terms energy: -153.159808 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.198 (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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -468.098387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.098387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.098387 (E_RNA) where: Base-Base interactions energy: -331.241 where: short stacking energy: -147.558 Base-Backbone interact. energy: -0.250 local terms energy: -136.607437 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -473.844090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.844090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.074765 (E_RNA) where: Base-Base interactions energy: -325.949 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.123 local terms energy: -148.002333 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -415.737238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.737238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.738169 (E_RNA) where: Base-Base interactions energy: -283.847 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.638 local terms energy: -131.253438 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -447.764772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.764772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.920317 (E_RNA) where: Base-Base interactions energy: -311.031 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.109 local terms energy: -136.780592 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -319.227375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.227375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.371637 (E_RNA) where: Base-Base interactions energy: -206.448 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.108 local terms energy: -112.815827 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -377.362397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.362397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.471242 (E_RNA) where: Base-Base interactions energy: -256.902 where: short stacking energy: -112.912 Base-Backbone interact. energy: 0.572 local terms energy: -121.141249 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.109 (S_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: 172 Temperature: 1.300000 Total energy: -290.486433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.486433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.833271 (E_RNA) where: Base-Base interactions energy: -181.193 where: short stacking energy: -81.644 Base-Backbone interact. energy: 0.591 local terms energy: -110.231757 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -285.431932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.431932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.623524 (E_RNA) where: Base-Base interactions energy: -181.531 where: short stacking energy: -89.645 Base-Backbone interact. energy: 0.190 local terms energy: -104.282762 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -18.525 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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -489.293181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.293181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.306299 (E_RNA) where: Base-Base interactions energy: -337.948 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.108 local terms energy: -151.250320 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.013 (S_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: 173 Temperature: 0.950000 Total energy: -483.082822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.082822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.181286 (E_RNA) where: Base-Base interactions energy: -323.775 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.428 local terms energy: -158.978158 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.098 (S_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: 173 Temperature: 1.000000 Total energy: -481.037183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.037183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.037183 (E_RNA) where: Base-Base interactions energy: -337.948 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.088 local terms energy: -143.000913 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -468.299270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.299270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.310530 (E_RNA) where: Base-Base interactions energy: -322.518 where: short stacking energy: -146.109 Base-Backbone interact. energy: -0.004 local terms energy: -145.789090 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.011 (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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -412.281194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.281194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.355554 (E_RNA) where: Base-Base interactions energy: -293.479 where: short stacking energy: -120.343 Base-Backbone interact. energy: -0.387 local terms energy: -118.489041 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.074 (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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -437.386895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.386895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.426203 (E_RNA) where: Base-Base interactions energy: -293.136 where: short stacking energy: -139.600 Base-Backbone interact. energy: 0.713 local terms energy: -145.002820 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.039 (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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -356.326426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.326426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.352378 (E_RNA) where: Base-Base interactions energy: -249.637 where: short stacking energy: -120.404 Base-Backbone interact. energy: -0.028 local terms energy: -106.686902 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.026 (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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -387.096722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.096722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.132870 (E_RNA) where: Base-Base interactions energy: -274.889 where: short stacking energy: -114.151 Base-Backbone interact. energy: -0.914 local terms energy: -111.329760 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.036 (S_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: 173 Temperature: 1.300000 Total energy: -287.633436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.633436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.098188 (E_RNA) where: Base-Base interactions energy: -190.823 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.400 local terms energy: -96.874694 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -294.256905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.256905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.407317 (E_RNA) where: Base-Base interactions energy: -203.344 where: short stacking energy: -89.275 Base-Backbone interact. energy: 1.563 local terms energy: -92.626893 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -489.672007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.672007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.672007 (E_RNA) where: Base-Base interactions energy: -330.750 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.009 local terms energy: -158.912774 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -486.649981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.649981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.818279 (E_RNA) where: Base-Base interactions energy: -327.088 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.308 local terms energy: -159.422212 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.168 (S_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: 174 Temperature: 1.000000 Total energy: -470.812100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.812100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.854839 (E_RNA) where: Base-Base interactions energy: -320.964 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.077 local terms energy: -149.813736 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.043 (S_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: 174 Temperature: 1.050000 Total energy: -460.252626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.252626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.437736 (E_RNA) where: Base-Base interactions energy: -312.784 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.716 local terms energy: -146.937637 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.185 (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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -421.608141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.608141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.808835 (E_RNA) where: Base-Base interactions energy: -290.806 where: short stacking energy: -135.979 Base-Backbone interact. energy: -0.091 local terms energy: -130.911770 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -35.477 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: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -398.760974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.760974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.809006 (E_RNA) where: Base-Base interactions energy: -264.919 where: short stacking energy: -119.173 Base-Backbone interact. energy: 1.012 local terms energy: -134.901966 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -362.779942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.779942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.818002 (E_RNA) where: Base-Base interactions energy: -242.406 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.213 local terms energy: -120.199039 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.038 (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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -373.800012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.800012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.921772 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -112.864 Base-Backbone interact. energy: -0.013 local terms energy: -118.830898 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -298.681529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.681529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.895295 (E_RNA) where: Base-Base interactions energy: -209.071 where: short stacking energy: -90.600 Base-Backbone interact. energy: 0.282 local terms energy: -90.106406 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.214 (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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -293.738701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.738701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.809699 (E_RNA) where: Base-Base interactions energy: -181.468 where: short stacking energy: -81.708 Base-Backbone interact. energy: -0.351 local terms energy: -111.991203 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -479.545703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.545703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.572144 (E_RNA) where: Base-Base interactions energy: -334.039 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.631 local terms energy: -144.901991 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -478.384038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.384038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.649190 (E_RNA) where: Base-Base interactions energy: -336.889 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.007 local terms energy: -141.753225 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.265 (S_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: 175 Temperature: 1.000000 Total energy: -479.787065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.787065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.931259 (E_RNA) where: Base-Base interactions energy: -320.120 where: short stacking energy: -149.198 Base-Backbone interact. energy: -2.781 local terms energy: -157.029900 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.144 (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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -468.674194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.674194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.758857 (E_RNA) where: Base-Base interactions energy: -324.660 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.486 local terms energy: -143.613264 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.085 (S_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: 175 Temperature: 1.100000 Total energy: -428.550903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.550903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.915664 (E_RNA) where: Base-Base interactions energy: -296.350 where: short stacking energy: -131.483 Base-Backbone interact. energy: -0.080 local terms energy: -132.486049 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.365 (S_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: 175 Temperature: 1.150000 Total energy: -412.575694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.575694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.608292 (E_RNA) where: Base-Base interactions energy: -276.886 where: short stacking energy: -127.985 Base-Backbone interact. energy: -0.031 local terms energy: -135.691461 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -343.203006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.203006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.284729 (E_RNA) where: Base-Base interactions energy: -234.414 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.159 local terms energy: -108.711932 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.082 (S_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: 175 Temperature: 1.250000 Total energy: -308.275073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.275073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.617446 (E_RNA) where: Base-Base interactions energy: -197.472 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.154 local terms energy: -110.991243 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.342 (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: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -375.414494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.414494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.414494 (E_RNA) where: Base-Base interactions energy: -263.424 where: short stacking energy: -117.047 Base-Backbone interact. energy: -0.073 local terms energy: -111.917323 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -292.600557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.600557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.630137 (E_RNA) where: Base-Base interactions energy: -183.527 where: short stacking energy: -77.071 Base-Backbone interact. energy: -1.162 local terms energy: -107.940575 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -495.112705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.112705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.112705 (E_RNA) where: Base-Base interactions energy: -343.380 where: short stacking energy: -161.077 Base-Backbone interact. energy: 0.064 local terms energy: -151.797478 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -461.244361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.244361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.330862 (E_RNA) where: Base-Base interactions energy: -305.812 where: short stacking energy: -147.644 Base-Backbone interact. energy: -0.428 local terms energy: -155.090708 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.087 (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: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -469.381774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.381774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.542600 (E_RNA) where: Base-Base interactions energy: -315.264 where: short stacking energy: -147.280 Base-Backbone interact. energy: 0.387 local terms energy: -154.665848 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.161 (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: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -460.838680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.838680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.903118 (E_RNA) where: Base-Base interactions energy: -323.015 where: short stacking energy: -144.370 Base-Backbone interact. energy: -0.027 local terms energy: -137.861442 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.064 (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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -447.571841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.571841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.787255 (E_RNA) where: Base-Base interactions energy: -308.733 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.509 local terms energy: -138.545999 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -39.792 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -376.399955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.399955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.440017 (E_RNA) where: Base-Base interactions energy: -245.295 where: short stacking energy: -110.602 Base-Backbone interact. energy: -1.280 local terms energy: -129.865650 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.040 (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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -352.978992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.978992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.103383 (E_RNA) where: Base-Base interactions energy: -236.528 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.308 local terms energy: -116.266676 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.124 (S_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: 176 Temperature: 1.250000 Total energy: -360.952134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.952134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.105956 (E_RNA) where: Base-Base interactions energy: -239.853 where: short stacking energy: -119.571 Base-Backbone interact. energy: -0.845 local terms energy: -120.408047 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.154 (S_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: -289.164623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.164623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.474309 (E_RNA) where: Base-Base interactions energy: -176.487 where: short stacking energy: -85.517 Base-Backbone interact. energy: 1.166 local terms energy: -114.153100 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.310 (S_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: 176 Temperature: 1.350000 Total energy: -290.652744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.652744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.696739 (E_RNA) where: Base-Base interactions energy: -197.978 where: short stacking energy: -86.288 Base-Backbone interact. energy: -0.433 local terms energy: -92.285907 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.044 (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: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -493.174902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.174902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.386344 (E_RNA) where: Base-Base interactions energy: -330.547 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.067 local terms energy: -162.772864 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -45.774 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -488.254633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.254633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.481966 (E_RNA) where: Base-Base interactions energy: -336.329 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.021 local terms energy: -152.132009 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.227 (S_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: 177 Temperature: 1.000000 Total energy: -472.443084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.443084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.497547 (E_RNA) where: Base-Base interactions energy: -325.914 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.006 local terms energy: -146.577980 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.054 (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: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -460.554160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.554160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.723672 (E_RNA) where: Base-Base interactions energy: -319.676 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.046 local terms energy: -141.002392 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.170 (S_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: 177 Temperature: 1.100000 Total energy: -432.992821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.992821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.152129 (E_RNA) where: Base-Base interactions energy: -303.307 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.629 local terms energy: -129.216586 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.159 (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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -407.133954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.133954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.419682 (E_RNA) where: Base-Base interactions energy: -275.169 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.498 local terms energy: -131.752705 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.286 (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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -375.204212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.204212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.538698 (E_RNA) where: Base-Base interactions energy: -252.383 where: short stacking energy: -116.402 Base-Backbone interact. energy: -0.637 local terms energy: -122.518412 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. 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: -321.164362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.164362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.350235 (E_RNA) where: Base-Base interactions energy: -221.436 where: short stacking energy: -99.178 Base-Backbone interact. energy: -0.577 local terms energy: -99.337536 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.186 (S_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: 177 Temperature: 1.300000 Total energy: -345.958440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.958440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.199198 (E_RNA) where: Base-Base interactions energy: -244.274 where: short stacking energy: -122.505 Base-Backbone interact. energy: 1.942 local terms energy: -103.866859 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 0.241 (S_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: 177 Temperature: 1.350000 Total energy: -271.644551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.644551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.754201 (E_RNA) where: Base-Base interactions energy: -177.885 where: short stacking energy: -79.945 Base-Backbone interact. energy: -0.283 local terms energy: -94.586488 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -491.743582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.743582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.888630 (E_RNA) where: Base-Base interactions energy: -346.917 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.001 local terms energy: -144.969755 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.145 (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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -484.975118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.975118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.028595 (E_RNA) where: Base-Base interactions energy: -334.495 where: short stacking energy: -153.966 Base-Backbone interact. energy: -0.089 local terms energy: -150.444700 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.053 (S_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: 178 Temperature: 1.000000 Total energy: -466.782385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.782385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.785748 (E_RNA) where: Base-Base interactions energy: -321.180 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.007 local terms energy: -145.598675 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.003 (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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -464.875546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.875546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.915409 (E_RNA) where: Base-Base interactions energy: -322.910 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.092 local terms energy: -141.913193 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.040 (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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -417.048309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.048309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.048309 (E_RNA) where: Base-Base interactions energy: -283.609 where: short stacking energy: -129.778 Base-Backbone interact. energy: -0.031 local terms energy: -133.408903 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -416.431932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.431932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.456741 (E_RNA) where: Base-Base interactions energy: -281.557 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.027 local terms energy: -134.872396 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -351.231068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.231068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.325493 (E_RNA) where: Base-Base interactions energy: -238.322 where: short stacking energy: -103.513 Base-Backbone interact. energy: -0.164 local terms energy: -112.838965 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.094 (S_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: 178 Temperature: 1.250000 Total energy: -419.823693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.823693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.076702 (E_RNA) where: Base-Base interactions energy: -289.736 where: short stacking energy: -126.895 Base-Backbone interact. energy: -0.973 local terms energy: -129.367722 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -34.696 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: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -365.481842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.481842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.570055 (E_RNA) where: Base-Base interactions energy: -241.577 where: short stacking energy: -111.345 Base-Backbone interact. energy: -1.357 local terms energy: -122.636355 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.088 (S_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: 178 Temperature: 1.350000 Total energy: -294.680772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.680772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.763460 (E_RNA) where: Base-Base interactions energy: -180.973 where: short stacking energy: -75.235 Base-Backbone interact. energy: -0.788 local terms energy: -113.002646 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -490.118367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.118367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.187515 (E_RNA) where: Base-Base interactions energy: -335.547 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.027 local terms energy: -154.613633 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -45.683 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: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -485.823127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.823127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.863292 (E_RNA) where: Base-Base interactions energy: -337.108 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.418 local terms energy: -148.337514 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.040 (S_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: -475.172713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.172713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.266162 (E_RNA) where: Base-Base interactions energy: -326.988 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.003 local terms energy: -148.274972 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.093 (S_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: 179 Temperature: 1.050000 Total energy: -474.427461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.427461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.429268 (E_RNA) where: Base-Base interactions energy: -322.708 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.265 local terms energy: -151.457206 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.002 (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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -443.183456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.183456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.283412 (E_RNA) where: Base-Base interactions energy: -305.066 where: short stacking energy: -139.961 Base-Backbone interact. energy: -0.422 local terms energy: -137.795612 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -39.416 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -401.494187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.494187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.565805 (E_RNA) where: Base-Base interactions energy: -267.065 where: short stacking energy: -124.528 Base-Backbone interact. energy: 1.165 local terms energy: -135.665444 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -335.498726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.498726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.558026 (E_RNA) where: Base-Base interactions energy: -220.822 where: short stacking energy: -92.795 Base-Backbone interact. energy: -1.259 local terms energy: -113.477124 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.059 (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: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -386.568942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.568942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.136089 (E_RNA) where: Base-Base interactions energy: -265.394 where: short stacking energy: -123.750 Base-Backbone interact. energy: -0.018 local terms energy: -121.723703 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -322.638745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.638745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.727093 (E_RNA) where: Base-Base interactions energy: -219.457 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.306 local terms energy: -102.964260 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.088 (S_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: 179 Temperature: 1.350000 Total energy: -298.465172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.465172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.507004 (E_RNA) where: Base-Base interactions energy: -191.273 where: short stacking energy: -78.282 Base-Backbone interact. energy: 0.015 local terms energy: -107.248650 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -491.594101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.594101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.594101 (E_RNA) where: Base-Base interactions energy: -345.523 where: short stacking energy: -153.340 Base-Backbone interact. energy: 0.370 local terms energy: -146.441068 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -491.752467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.752467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774069 (E_RNA) where: Base-Base interactions energy: -337.159 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.476 local terms energy: -154.138753 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.022 (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: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -476.880587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.880587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.174484 (E_RNA) where: Base-Base interactions energy: -329.962 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.148 local terms energy: -147.063842 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. 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: -457.546279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.795579 (E_RNA) where: Base-Base interactions energy: -316.409 where: short stacking energy: -147.772 Base-Backbone interact. energy: -0.008 local terms energy: -141.378422 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -40.506 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: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -440.831321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.831321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.831321 (E_RNA) where: Base-Base interactions energy: -313.316 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.403 local terms energy: -127.112697 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -402.158401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.158401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.233823 (E_RNA) where: Base-Base interactions energy: -271.488 where: short stacking energy: -131.992 Base-Backbone interact. energy: -0.006 local terms energy: -130.739135 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -314.288966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.288966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.288966 (E_RNA) where: Base-Base interactions energy: -213.491 where: short stacking energy: -94.667 Base-Backbone interact. energy: -0.228 local terms energy: -100.569693 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -338.578193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.578193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.590956 (E_RNA) where: Base-Base interactions energy: -222.171 where: short stacking energy: -106.750 Base-Backbone interact. energy: -0.483 local terms energy: -115.936144 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.013 (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: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -323.990463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.990463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.003970 (E_RNA) where: Base-Base interactions energy: -211.292 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.409 local terms energy: -112.302806 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -321.697059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.697059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.824857 (E_RNA) where: Base-Base interactions energy: -212.397 where: short stacking energy: -83.010 Base-Backbone interact. energy: 0.695 local terms energy: -110.122558 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.128 (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: 181 Temperature: 0.900000 Total energy: -490.271174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.271174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.361209 (E_RNA) where: Base-Base interactions energy: -340.793 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.677 local terms energy: -148.891239 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.090 (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: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -479.536803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.536803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.623252 (E_RNA) where: Base-Base interactions energy: -330.172 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.006 local terms energy: -149.445046 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -469.152424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.152424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.243032 (E_RNA) where: Base-Base interactions energy: -321.297 where: short stacking energy: -146.356 Base-Backbone interact. energy: 0.025 local terms energy: -147.970851 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.091 (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: 181 Temperature: 1.050000 Total energy: -460.399624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.399624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.583696 (E_RNA) where: Base-Base interactions energy: -316.963 where: short stacking energy: -150.143 Base-Backbone interact. energy: 1.469 local terms energy: -145.089823 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -453.275593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.275593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.513770 (E_RNA) where: Base-Base interactions energy: -314.780 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.042 local terms energy: -138.691536 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -411.761530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.761530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.881951 (E_RNA) where: Base-Base interactions energy: -279.267 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.282 local terms energy: -132.332599 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -329.967355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.967355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.967355 (E_RNA) where: Base-Base interactions energy: -214.069 where: short stacking energy: -96.711 Base-Backbone interact. energy: -0.081 local terms energy: -115.817826 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -316.235997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.235997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.277050 (E_RNA) where: Base-Base interactions energy: -215.206 where: short stacking energy: -97.138 Base-Backbone interact. energy: -0.360 local terms energy: -100.711159 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.041 (S_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: 181 Temperature: 1.300000 Total energy: -324.265732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.265732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.281671 (E_RNA) where: Base-Base interactions energy: -215.469 where: short stacking energy: -94.740 Base-Backbone interact. energy: 1.214 local terms energy: -110.026314 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -303.894102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.894102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.979074 (E_RNA) where: Base-Base interactions energy: -189.612 where: short stacking energy: -77.519 Base-Backbone interact. energy: -1.257 local terms energy: -113.110535 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.085 (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: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -496.453831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.453831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.530112 (E_RNA) where: Base-Base interactions energy: -334.184 where: short stacking energy: -154.759 Base-Backbone interact. energy: 0.760 local terms energy: -163.106003 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.076 (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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -490.469771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.469771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.547196 (E_RNA) where: Base-Base interactions energy: -335.787 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.814 local terms energy: -153.946153 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -476.888079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.888079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.190342 (E_RNA) where: Base-Base interactions energy: -334.371 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.389 local terms energy: -142.430593 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -44.438 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -464.722574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.722574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.791989 (E_RNA) where: Base-Base interactions energy: -319.370 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.029 local terms energy: -145.393732 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -43.807 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: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -448.372270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.372270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.441464 (E_RNA) where: Base-Base interactions energy: -309.950 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.120 local terms energy: -138.371666 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -42.725 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: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -404.837591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.837591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.890222 (E_RNA) where: Base-Base interactions energy: -272.876 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.722 local terms energy: -131.292817 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.053 (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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -345.162169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.162169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.508273 (E_RNA) where: Base-Base interactions energy: -228.093 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.026 local terms energy: -117.389262 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.346 (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: 182 Temperature: 1.250000 Total energy: -311.969338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.969338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.223500 (E_RNA) where: Base-Base interactions energy: -210.465 where: short stacking energy: -89.890 Base-Backbone interact. energy: 0.049 local terms energy: -101.808030 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.254 (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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -321.136582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.136582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.269335 (E_RNA) where: Base-Base interactions energy: -210.886 where: short stacking energy: -100.408 Base-Backbone interact. energy: -0.116 local terms energy: -110.267103 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 0.133 (S_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: 182 Temperature: 1.350000 Total energy: -342.304793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.304793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.027293 (E_RNA) where: Base-Base interactions energy: -228.718 where: short stacking energy: -104.925 Base-Backbone interact. energy: -0.535 local terms energy: -113.774431 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -28.879 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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -501.415997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.415997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.439777 (E_RNA) where: Base-Base interactions energy: -343.988 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.355 local terms energy: -157.096771 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -480.418072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.418072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.548248 (E_RNA) where: Base-Base interactions energy: -327.584 where: short stacking energy: -149.722 Base-Backbone interact. energy: -0.041 local terms energy: -152.923031 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.130 (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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -475.644547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.644547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.794538 (E_RNA) where: Base-Base interactions energy: -330.124 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.116 local terms energy: -145.554836 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.150 (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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -464.294120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.294120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.355004 (E_RNA) where: Base-Base interactions energy: -320.456 where: short stacking energy: -144.010 Base-Backbone interact. energy: -0.002 local terms energy: -143.896928 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.061 (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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -443.405714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.405714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.424901 (E_RNA) where: Base-Base interactions energy: -307.661 where: short stacking energy: -138.399 Base-Backbone interact. energy: 0.108 local terms energy: -135.871968 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -404.212079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.212079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.932824 (E_RNA) where: Base-Base interactions energy: -271.739 where: short stacking energy: -130.220 Base-Backbone interact. energy: 0.598 local terms energy: -133.791908 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -38.713 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -342.496004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.496004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.725863 (E_RNA) where: Base-Base interactions energy: -224.462 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.355 local terms energy: -117.908875 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.230 (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: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -355.830509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.830509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.916835 (E_RNA) where: Base-Base interactions energy: -241.259 where: short stacking energy: -119.452 Base-Backbone interact. energy: 0.914 local terms energy: -115.572067 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.086 (S_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: 183 Temperature: 1.300000 Total energy: -315.096092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.096092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.110981 (E_RNA) where: Base-Base interactions energy: -214.125 where: short stacking energy: -99.191 Base-Backbone interact. energy: -0.198 local terms energy: -100.788433 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.015 (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: 183 Temperature: 1.350000 Total energy: -296.890355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.890355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.326206 (E_RNA) where: Base-Base interactions energy: -192.338 where: short stacking energy: -82.090 Base-Backbone interact. energy: -0.210 local terms energy: -104.778174 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.436 (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: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -496.461479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.461479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.544680 (E_RNA) where: Base-Base interactions energy: -345.853 where: short stacking energy: -156.562 Base-Backbone interact. energy: 0.586 local terms energy: -151.277572 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.083 (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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -487.693261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.693261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.783470 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.014 local terms energy: -142.684920 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -471.647376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.647376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726643 (E_RNA) where: Base-Base interactions energy: -327.025 where: short stacking energy: -144.250 Base-Backbone interact. energy: -0.303 local terms energy: -144.398830 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.079 (S_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: 184 Temperature: 1.050000 Total energy: -464.402095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.402095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.614979 (E_RNA) where: Base-Base interactions energy: -319.388 where: short stacking energy: -147.174 Base-Backbone interact. energy: -0.040 local terms energy: -145.187505 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.352 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -411.931929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.931929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.038592 (E_RNA) where: Base-Base interactions energy: -278.132 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.279 local terms energy: -133.628383 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -460.621078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.621078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.690143 (E_RNA) where: Base-Base interactions energy: -308.700 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.743 local terms energy: -151.247740 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -42.741 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -347.192632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.192632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.220207 (E_RNA) where: Base-Base interactions energy: -236.916 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.310 local terms energy: -109.994573 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -356.451359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.451359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.453778 (E_RNA) where: Base-Base interactions energy: -239.740 where: short stacking energy: -97.916 Base-Backbone interact. energy: 1.033 local terms energy: -117.745961 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.002 (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: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -298.904766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.904766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.052756 (E_RNA) where: Base-Base interactions energy: -182.698 where: short stacking energy: -87.293 Base-Backbone interact. energy: -0.429 local terms energy: -115.926493 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.148 (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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -279.717713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.717713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.190886 (E_RNA) where: Base-Base interactions energy: -187.813 where: short stacking energy: -86.596 Base-Backbone interact. energy: -0.148 local terms energy: -92.229635 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -17.304 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -491.358818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.358818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.538618 (E_RNA) where: Base-Base interactions energy: -341.970 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.338 local terms energy: -149.230504 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.180 (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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -488.442262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.442262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.535320 (E_RNA) where: Base-Base interactions energy: -333.656 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.637 local terms energy: -154.242089 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.093 (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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -474.420047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.420047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.507166 (E_RNA) where: Base-Base interactions energy: -325.989 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.598 local terms energy: -147.920058 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.087 (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: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -454.752127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.752127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.771514 (E_RNA) where: Base-Base interactions energy: -314.372 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.015 local terms energy: -140.384803 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.019 (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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -452.228305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.228305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.354947 (E_RNA) where: Base-Base interactions energy: -310.162 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.003 local terms energy: -142.189846 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.127 (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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -441.103736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.103736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.202272 (E_RNA) where: Base-Base interactions energy: -307.015 where: short stacking energy: -142.544 Base-Backbone interact. energy: -0.047 local terms energy: -134.139715 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -334.459986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.459986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.538076 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -86.671 Base-Backbone interact. energy: 1.500 local terms energy: -117.507382 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.078 (S_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: 185 Temperature: 1.250000 Total energy: -296.685652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.685652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.734492 (E_RNA) where: Base-Base interactions energy: -191.524 where: short stacking energy: -84.757 Base-Backbone interact. energy: -1.451 local terms energy: -103.759180 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.049 (S_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: 185 Temperature: 1.300000 Total energy: -323.309678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.309678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.358645 (E_RNA) where: Base-Base interactions energy: -214.709 where: short stacking energy: -99.254 Base-Backbone interact. energy: -0.045 local terms energy: -108.605368 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.049 (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: 185 Temperature: 1.350000 Total energy: -284.525078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.525078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.614976 (E_RNA) where: Base-Base interactions energy: -200.581 where: short stacking energy: -95.624 Base-Backbone interact. energy: -0.014 local terms energy: -84.019778 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -0.181 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -492.898295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.898295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.026257 (E_RNA) where: Base-Base interactions energy: -342.314 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.005 local terms energy: -150.707056 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -482.000220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.000220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.098257 (E_RNA) where: Base-Base interactions energy: -337.676 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.583 local terms energy: -143.839777 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -472.957874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.957874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.254640 (E_RNA) where: Base-Base interactions energy: -316.360 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.164 local terms energy: -156.730964 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.297 (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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -426.121535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.121535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.541818 (E_RNA) where: Base-Base interactions energy: -285.044 where: short stacking energy: -127.091 Base-Backbone interact. energy: 0.741 local terms energy: -142.238346 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -408.119921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.119921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.128263 (E_RNA) where: Base-Base interactions energy: -280.339 where: short stacking energy: -118.139 Base-Backbone interact. energy: -0.056 local terms energy: -127.733528 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.008 (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: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -447.262044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.262044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.364902 (E_RNA) where: Base-Base interactions energy: -308.823 where: short stacking energy: -136.827 Base-Backbone interact. energy: 0.271 local terms energy: -138.813168 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -331.268298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.268298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.539342 (E_RNA) where: Base-Base interactions energy: -229.560 where: short stacking energy: -106.394 Base-Backbone interact. energy: -0.857 local terms energy: -101.122441 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -23.914 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: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -301.725665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.725665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.725665 (E_RNA) where: Base-Base interactions energy: -193.005 where: short stacking energy: -96.470 Base-Backbone interact. energy: -0.504 local terms energy: -108.216739 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -283.126207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.126207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.164135 (E_RNA) where: Base-Base interactions energy: -171.269 where: short stacking energy: -77.135 Base-Backbone interact. energy: -0.137 local terms energy: -111.757507 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.038 (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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -267.424000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.424000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.711061 (E_RNA) where: Base-Base interactions energy: -167.741 where: short stacking energy: -79.651 Base-Backbone interact. energy: -1.204 local terms energy: -98.765402 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -499.489716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.489716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535254 (E_RNA) where: Base-Base interactions energy: -349.498 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.137 local terms energy: -149.900738 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.046 (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: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -483.483284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.483284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.621139 (E_RNA) where: Base-Base interactions energy: -336.516 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.105 local terms energy: -146.999795 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.138 (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: 187 Temperature: 1.000000 Total energy: -472.328869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.328869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.516544 (E_RNA) where: Base-Base interactions energy: -326.927 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.265 local terms energy: -145.324507 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -422.169127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.169127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.182315 (E_RNA) where: Base-Base interactions energy: -290.318 where: short stacking energy: -131.810 Base-Backbone interact. energy: -1.001 local terms energy: -130.863329 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -419.172224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.172224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.228626 (E_RNA) where: Base-Base interactions energy: -282.443 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.005 local terms energy: -136.780499 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.056 (S_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: 187 Temperature: 1.150000 Total energy: -449.963054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.963054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.168231 (E_RNA) where: Base-Base interactions energy: -308.529 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.088 local terms energy: -141.551319 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -42.467 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: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -356.635989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.635989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.635989 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -106.824 Base-Backbone interact. energy: -0.142 local terms energy: -122.012934 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -334.277955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.277955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.277955 (E_RNA) where: Base-Base interactions energy: -228.992 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.276 local terms energy: -105.010355 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -316.639794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.639794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.772779 (E_RNA) where: Base-Base interactions energy: -205.402 where: short stacking energy: -97.906 Base-Backbone interact. energy: -1.025 local terms energy: -110.346109 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -279.355786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.355786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.892271 (E_RNA) where: Base-Base interactions energy: -186.330 where: short stacking energy: -81.084 Base-Backbone interact. energy: -1.008 local terms energy: -92.554737 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -10.407 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -483.537801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.537801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.614144 (E_RNA) where: Base-Base interactions energy: -334.503 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.718 local terms energy: -148.393184 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.076 (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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -486.988822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.988822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.988822 (E_RNA) where: Base-Base interactions energy: -343.143 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.080 local terms energy: -143.766174 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -474.181722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.181722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.434001 (E_RNA) where: Base-Base interactions energy: -331.647 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.126 local terms energy: -142.660903 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. 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: -452.912261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.912261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.937799 (E_RNA) where: Base-Base interactions energy: -311.662 where: short stacking energy: -137.659 Base-Backbone interact. energy: -0.134 local terms energy: -141.141807 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -452.868635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.868635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.920059 (E_RNA) where: Base-Base interactions energy: -317.644 where: short stacking energy: -134.832 Base-Backbone interact. energy: -0.025 local terms energy: -135.250587 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.051 (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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -402.378447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.378447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.380936 (E_RNA) where: Base-Base interactions energy: -278.270 where: short stacking energy: -129.953 Base-Backbone interact. energy: 0.161 local terms energy: -124.271439 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.002 (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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -352.325530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.325530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.504494 (E_RNA) where: Base-Base interactions energy: -241.137 where: short stacking energy: -113.459 Base-Backbone interact. energy: -0.320 local terms energy: -111.047087 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -330.846259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.846259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.899527 (E_RNA) where: Base-Base interactions energy: -224.299 where: short stacking energy: -107.678 Base-Backbone interact. energy: -0.471 local terms energy: -106.128806 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.053 (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: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -295.690846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.690846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.882617 (E_RNA) where: Base-Base interactions energy: -185.565 where: short stacking energy: -79.733 Base-Backbone interact. energy: -0.448 local terms energy: -109.870210 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -15.086 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: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -294.050331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.050331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.229095 (E_RNA) where: Base-Base interactions energy: -184.700 where: short stacking energy: -82.901 Base-Backbone interact. energy: -0.868 local terms energy: -108.661498 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -492.024671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.024671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119610 (E_RNA) where: Base-Base interactions energy: -343.626 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.543 local terms energy: -147.950357 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.095 (S_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: 189 Temperature: 0.950000 Total energy: -476.461119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.461119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.461119 (E_RNA) where: Base-Base interactions energy: -335.266 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.877 local terms energy: -140.317641 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -464.575437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.575437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.600071 (E_RNA) where: Base-Base interactions energy: -325.933 where: short stacking energy: -153.395 Base-Backbone interact. energy: 0.049 local terms energy: -138.716559 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -469.165310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.165310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.181843 (E_RNA) where: Base-Base interactions energy: -318.548 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.319 local terms energy: -150.314671 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -454.491880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.491880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.536162 (E_RNA) where: Base-Base interactions energy: -299.159 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.616 local terms energy: -154.761222 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.044 (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: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -400.125270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.125270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.179914 (E_RNA) where: Base-Base interactions energy: -270.620 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.817 local terms energy: -128.742405 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -380.482065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.482065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.534728 (E_RNA) where: Base-Base interactions energy: -253.023 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.037 local terms energy: -127.475243 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.053 (S_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: 189 Temperature: 1.250000 Total energy: -357.045580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.045580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.045580 (E_RNA) where: Base-Base interactions energy: -246.775 where: short stacking energy: -121.551 Base-Backbone interact. energy: -0.112 local terms energy: -110.158465 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -320.205575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.205575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.244674 (E_RNA) where: Base-Base interactions energy: -211.237 where: short stacking energy: -91.352 Base-Backbone interact. energy: -0.105 local terms energy: -108.902855 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.039 (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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -307.991427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.991427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.061334 (E_RNA) where: Base-Base interactions energy: -205.688 where: short stacking energy: -92.780 Base-Backbone interact. energy: -0.415 local terms energy: -101.958205 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -490.531108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.531108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.579831 (E_RNA) where: Base-Base interactions energy: -333.973 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.930 local terms energy: -155.676751 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.049 (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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -484.350903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.350903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.392687 (E_RNA) where: Base-Base interactions energy: -329.528 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.053 local terms energy: -154.810884 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -476.864037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.864037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.864037 (E_RNA) where: Base-Base interactions energy: -326.928 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.011 local terms energy: -149.925078 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -467.434964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.434964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.434964 (E_RNA) where: Base-Base interactions energy: -327.303 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.600 local terms energy: -139.531298 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -461.346520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.346520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.346520 (E_RNA) where: Base-Base interactions energy: -311.999 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.352 local terms energy: -148.995921 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -415.551295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.551295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.588496 (E_RNA) where: Base-Base interactions energy: -279.946 where: short stacking energy: -131.393 Base-Backbone interact. energy: -0.267 local terms energy: -135.374919 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -394.784829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.784829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.905309 (E_RNA) where: Base-Base interactions energy: -274.552 where: short stacking energy: -122.757 Base-Backbone interact. energy: -0.369 local terms energy: -119.984198 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.120 (S_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: 190 Temperature: 1.250000 Total energy: -327.292819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.292819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.468366 (E_RNA) where: Base-Base interactions energy: -215.511 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.550 local terms energy: -111.407080 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.176 (S_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: -287.119525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.119525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.141416 (E_RNA) where: Base-Base interactions energy: -182.513 where: short stacking energy: -76.718 Base-Backbone interact. energy: 0.338 local terms energy: -104.966481 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.022 (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: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -290.072435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.072435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.120557 (E_RNA) where: Base-Base interactions energy: -197.491 where: short stacking energy: -90.885 Base-Backbone interact. energy: -0.627 local terms energy: -92.002768 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -488.396891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.396891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.599222 (E_RNA) where: Base-Base interactions energy: -333.929 where: short stacking energy: -153.646 Base-Backbone interact. energy: 0.661 local terms energy: -155.330992 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.202 (S_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: 191 Temperature: 0.950000 Total energy: -487.594671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.594671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.706902 (E_RNA) where: Base-Base interactions energy: -333.263 where: short stacking energy: -153.270 Base-Backbone interact. energy: 1.269 local terms energy: -155.712661 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.112 (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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -475.704066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.704066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.721552 (E_RNA) where: Base-Base interactions energy: -328.947 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.864 local terms energy: -145.910726 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.017 (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: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -467.934868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.934868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.086786 (E_RNA) where: Base-Base interactions energy: -318.185 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.642 local terms energy: -149.260138 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -448.304273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.304273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.538371 (E_RNA) where: Base-Base interactions energy: -312.410 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.725 local terms energy: -135.403447 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -396.097869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.097869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.239649 (E_RNA) where: Base-Base interactions energy: -266.683 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.352 local terms energy: -129.204272 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -401.373372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.373372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.541018 (E_RNA) where: Base-Base interactions energy: -276.893 where: short stacking energy: -119.424 Base-Backbone interact. energy: -1.248 local terms energy: -123.399455 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 0.168 (S_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: 191 Temperature: 1.250000 Total energy: -334.164652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.164652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.293501 (E_RNA) where: Base-Base interactions energy: -221.289 where: short stacking energy: -108.817 Base-Backbone interact. energy: -0.262 local terms energy: -112.742514 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.129 (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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -325.904497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.904497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.302554 (E_RNA) where: Base-Base interactions energy: -242.492 where: short stacking energy: -100.748 Base-Backbone interact. energy: -0.519 local terms energy: -83.290958 where: bonds (distance) C4'-P energy: -8.305 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -3.265 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -277.900950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.900950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.950605 (E_RNA) where: Base-Base interactions energy: -183.954 where: short stacking energy: -87.011 Base-Backbone interact. energy: -0.081 local terms energy: -93.915556 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.050 (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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -495.544638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.544638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.673834 (E_RNA) where: Base-Base interactions energy: -339.336 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.196 local terms energy: -156.141311 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.129 (S_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: 192 Temperature: 0.950000 Total energy: -486.063275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.063275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.063275 (E_RNA) where: Base-Base interactions energy: -331.891 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.587 local terms energy: -153.585408 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -477.133217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.133217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.230247 (E_RNA) where: Base-Base interactions energy: -326.938 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.423 local terms energy: -149.868616 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -43.799 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -459.389270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.389270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.521267 (E_RNA) where: Base-Base interactions energy: -311.724 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.002 local terms energy: -147.794534 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.132 (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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -457.652635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.652635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.863188 (E_RNA) where: Base-Base interactions energy: -315.911 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.001 local terms energy: -141.951048 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -44.348 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -398.238318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.238318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.307606 (E_RNA) where: Base-Base interactions energy: -264.883 where: short stacking energy: -124.307 Base-Backbone interact. energy: -1.302 local terms energy: -132.122533 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -33.126 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -406.931359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.931359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.985421 (E_RNA) where: Base-Base interactions energy: -278.681 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.411 local terms energy: -127.893403 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.054 (S_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: 192 Temperature: 1.250000 Total energy: -323.324372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.324372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.588707 (E_RNA) where: Base-Base interactions energy: -209.784 where: short stacking energy: -87.340 Base-Backbone interact. energy: -0.343 local terms energy: -113.461117 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.264 (S_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: 192 Temperature: 1.300000 Total energy: -325.109931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.109931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.313246 (E_RNA) where: Base-Base interactions energy: -218.244 where: short stacking energy: -101.656 Base-Backbone interact. energy: -0.839 local terms energy: -106.230508 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.203 (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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -273.344288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.344288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.467574 (E_RNA) where: Base-Base interactions energy: -186.532 where: short stacking energy: -89.613 Base-Backbone interact. energy: -0.897 local terms energy: -86.038539 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -486.502052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.502052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.582226 (E_RNA) where: Base-Base interactions energy: -329.775 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.591 local terms energy: -156.215583 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.080 (S_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: 193 Temperature: 0.950000 Total energy: -490.277359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.277359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.429657 (E_RNA) where: Base-Base interactions energy: -336.623 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.001 local terms energy: -153.805646 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.152 (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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -491.765605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.765605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.803369 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.002 local terms energy: -161.704286 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.038 (S_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: 193 Temperature: 1.050000 Total energy: -470.096294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.096294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.180129 (E_RNA) where: Base-Base interactions energy: -319.309 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.788 local terms energy: -150.083546 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -445.201495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.201495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.364501 (E_RNA) where: Base-Base interactions energy: -309.206 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.482 local terms energy: -135.676999 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -404.204582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.204582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.215930 (E_RNA) where: Base-Base interactions energy: -272.608 where: short stacking energy: -126.564 Base-Backbone interact. energy: -0.465 local terms energy: -131.143299 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.011 (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: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -389.816429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.816429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.920343 (E_RNA) where: Base-Base interactions energy: -264.021 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.290 local terms energy: -125.609899 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.104 (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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -359.621391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.621391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.704499 (E_RNA) where: Base-Base interactions energy: -236.647 where: short stacking energy: -115.530 Base-Backbone interact. energy: -0.364 local terms energy: -122.693047 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.083 (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: 193 Temperature: 1.300000 Total energy: -343.522326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.522326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.612335 (E_RNA) where: Base-Base interactions energy: -231.292 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.299 local terms energy: -112.020678 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -267.984073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.984073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.089627 (E_RNA) where: Base-Base interactions energy: -165.087 where: short stacking energy: -71.780 Base-Backbone interact. energy: 0.513 local terms energy: -103.515816 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.106 (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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -487.135210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.135210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.214359 (E_RNA) where: Base-Base interactions energy: -333.893 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.303 local terms energy: -153.018554 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -486.217527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.217527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.400101 (E_RNA) where: Base-Base interactions energy: -333.401 where: short stacking energy: -153.370 Base-Backbone interact. energy: 0.200 local terms energy: -153.199817 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.183 (S_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: 194 Temperature: 1.000000 Total energy: -470.911300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.911300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.063383 (E_RNA) where: Base-Base interactions energy: -318.208 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.025 local terms energy: -152.830463 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -474.393444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.393444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.428790 (E_RNA) where: Base-Base interactions energy: -326.907 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.263 local terms energy: -147.258426 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.035 (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: 194 Temperature: 1.100000 Total energy: -416.156339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.156339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.189328 (E_RNA) where: Base-Base interactions energy: -287.647 where: short stacking energy: -127.217 Base-Backbone interact. energy: 0.419 local terms energy: -128.960906 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -409.210477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.210477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.298756 (E_RNA) where: Base-Base interactions energy: -270.771 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.013 local terms energy: -138.514247 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -389.208322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.208322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.513860 (E_RNA) where: Base-Base interactions energy: -262.810 where: short stacking energy: -114.696 Base-Backbone interact. energy: -1.307 local terms energy: -125.396866 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.306 (S_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: 194 Temperature: 1.250000 Total energy: -369.173872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.173872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.248969 (E_RNA) where: Base-Base interactions energy: -262.015 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.241 local terms energy: -106.993014 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -297.394075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.394075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.606707 (E_RNA) where: Base-Base interactions energy: -185.465 where: short stacking energy: -80.323 Base-Backbone interact. energy: -0.043 local terms energy: -112.099627 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -23.476 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -321.477847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.477847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.543013 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -101.903 Base-Backbone interact. energy: 1.847 local terms energy: -105.914214 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -23.098 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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -486.319764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.319764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.456208 (E_RNA) where: Base-Base interactions energy: -330.119 where: short stacking energy: -148.831 Base-Backbone interact. energy: -0.218 local terms energy: -156.119428 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.136 (S_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: 195 Temperature: 0.950000 Total energy: -482.946414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.946414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.984662 (E_RNA) where: Base-Base interactions energy: -327.744 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.047 local terms energy: -155.193563 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -474.700322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.700322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.787696 (E_RNA) where: Base-Base interactions energy: -331.211 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.340 local terms energy: -143.236301 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.087 (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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -465.089900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.089900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.123301 (E_RNA) where: Base-Base interactions energy: -323.511 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.021 local terms energy: -141.591180 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.033 (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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -445.996418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.996418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.422114 (E_RNA) where: Base-Base interactions energy: -313.199 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.534 local terms energy: -132.689174 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -38.718 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: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -399.378374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.378374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.517170 (E_RNA) where: Base-Base interactions energy: -260.263 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.434 local terms energy: -138.820368 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -400.537875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.537875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.643826 (E_RNA) where: Base-Base interactions energy: -277.391 where: short stacking energy: -122.594 Base-Backbone interact. energy: -0.283 local terms energy: -122.969565 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.106 (S_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: 195 Temperature: 1.250000 Total energy: -402.521170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.521170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.579493 (E_RNA) where: Base-Base interactions energy: -273.790 where: short stacking energy: -115.981 Base-Backbone interact. energy: -0.087 local terms energy: -128.702662 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.058 (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: 195 Temperature: 1.300000 Total energy: -279.113075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.113075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.114284 (E_RNA) where: Base-Base interactions energy: -181.014 where: short stacking energy: -69.778 Base-Backbone interact. energy: 0.056 local terms energy: -98.156716 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.001 (S_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: 195 Temperature: 1.350000 Total energy: -327.520388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.520388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.909284 (E_RNA) where: Base-Base interactions energy: -208.540 where: short stacking energy: -104.823 Base-Backbone interact. energy: -0.051 local terms energy: -119.318291 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -492.977882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.977882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.025235 (E_RNA) where: Base-Base interactions energy: -336.596 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.640 local terms energy: -155.789624 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.047 (S_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: 196 Temperature: 0.950000 Total energy: -477.519762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.519762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.548044 (E_RNA) where: Base-Base interactions energy: -339.629 where: short stacking energy: -157.303 Base-Backbone interact. energy: -0.333 local terms energy: -137.585989 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.028 (S_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: 196 Temperature: 1.000000 Total energy: -476.026806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.026806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.098678 (E_RNA) where: Base-Base interactions energy: -333.983 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.091 local terms energy: -142.024596 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.072 (S_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: 196 Temperature: 1.050000 Total energy: -463.818248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.818248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.833046 (E_RNA) where: Base-Base interactions energy: -316.545 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.009 local terms energy: -147.279565 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -416.667504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.667504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.970208 (E_RNA) where: Base-Base interactions energy: -280.034 where: short stacking energy: -132.578 Base-Backbone interact. energy: -0.483 local terms energy: -136.454098 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -34.951 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: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -440.136173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.136173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.370913 (E_RNA) where: Base-Base interactions energy: -298.957 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.297 local terms energy: -141.116583 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.235 (S_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: 196 Temperature: 1.200000 Total energy: -393.847921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.847921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.936844 (E_RNA) where: Base-Base interactions energy: -268.183 where: short stacking energy: -121.946 Base-Backbone interact. energy: -0.737 local terms energy: -125.017211 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.089 (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: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -389.362382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.362382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.755161 (E_RNA) where: Base-Base interactions energy: -267.017 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.102 local terms energy: -122.635749 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.393 (S_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: 196 Temperature: 1.300000 Total energy: -327.972140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.193934 (E_RNA) where: Base-Base interactions energy: -209.326 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.121 local terms energy: -118.746369 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -280.905272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.905272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.993790 (E_RNA) where: Base-Base interactions energy: -178.804 where: short stacking energy: -77.638 Base-Backbone interact. energy: -0.814 local terms energy: -101.375245 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.089 (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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -492.401072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.401072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.409841 (E_RNA) where: Base-Base interactions energy: -335.918 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.042 local terms energy: -156.450258 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.009 (S_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: -468.465528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.465528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.465528 (E_RNA) where: Base-Base interactions energy: -324.429 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.306 local terms energy: -143.730329 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -470.461584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.461584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.500212 (E_RNA) where: Base-Base interactions energy: -323.326 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.004 local terms energy: -147.169815 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -419.557283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.557283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.572953 (E_RNA) where: Base-Base interactions energy: -281.418 where: short stacking energy: -127.520 Base-Backbone interact. energy: -0.385 local terms energy: -137.769647 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.016 (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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -448.660232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.660232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.709834 (E_RNA) where: Base-Base interactions energy: -311.278 where: short stacking energy: -129.697 Base-Backbone interact. energy: -0.009 local terms energy: -137.423701 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.050 (S_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: 197 Temperature: 1.150000 Total energy: -446.595435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.595435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.762548 (E_RNA) where: Base-Base interactions energy: -303.111 where: short stacking energy: -140.613 Base-Backbone interact. energy: -0.167 local terms energy: -143.484553 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 0.167 (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: 197 Temperature: 1.200000 Total energy: -389.140392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.140392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.140392 (E_RNA) where: Base-Base interactions energy: -265.746 where: short stacking energy: -123.961 Base-Backbone interact. energy: 0.901 local terms energy: -124.295203 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -411.162135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.162135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.481626 (E_RNA) where: Base-Base interactions energy: -274.381 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.041 local terms energy: -137.059721 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.319 (S_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: 197 Temperature: 1.300000 Total energy: -331.319056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.319056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.319056 (E_RNA) where: Base-Base interactions energy: -221.408 where: short stacking energy: -104.574 Base-Backbone interact. energy: -0.328 local terms energy: -109.583256 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -285.630137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.630137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.662210 (E_RNA) where: Base-Base interactions energy: -188.192 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.400 local terms energy: -97.069523 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -494.057908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069432 (E_RNA) where: Base-Base interactions energy: -335.554 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.004 local terms energy: -158.511383 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.012 (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: 198 Temperature: 0.950000 Total energy: -482.695301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.695301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.695301 (E_RNA) where: Base-Base interactions energy: -329.583 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.577 local terms energy: -152.535007 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -486.522284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.522284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.685451 (E_RNA) where: Base-Base interactions energy: -321.716 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.007 local terms energy: -164.962805 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.163 (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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -422.740772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.740772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.791518 (E_RNA) where: Base-Base interactions energy: -290.463 where: short stacking energy: -138.942 Base-Backbone interact. energy: -0.028 local terms energy: -132.300503 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.051 (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: 198 Temperature: 1.100000 Total energy: -410.098287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.098287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.156021 (E_RNA) where: Base-Base interactions energy: -277.486 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.086 local terms energy: -132.583848 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.058 (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: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -439.900760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.900760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.959275 (E_RNA) where: Base-Base interactions energy: -304.208 where: short stacking energy: -128.748 Base-Backbone interact. energy: 0.880 local terms energy: -136.631391 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -416.560359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.560359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.661052 (E_RNA) where: Base-Base interactions energy: -291.454 where: short stacking energy: -131.206 Base-Backbone interact. energy: -0.226 local terms energy: -124.981226 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.101 (S_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: 198 Temperature: 1.250000 Total energy: -399.830394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.830394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.986388 (E_RNA) where: Base-Base interactions energy: -277.916 where: short stacking energy: -123.435 Base-Backbone interact. energy: 1.580 local terms energy: -123.651081 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.156 (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: 198 Temperature: 1.300000 Total energy: -322.832977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.832977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.065925 (E_RNA) where: Base-Base interactions energy: -218.723 where: short stacking energy: -97.611 Base-Backbone interact. energy: -0.968 local terms energy: -103.375048 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.233 (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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -280.877727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.877727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.906834 (E_RNA) where: Base-Base interactions energy: -181.392 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.510 local terms energy: -99.005110 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.029 (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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -500.139913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.139913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.180909 (E_RNA) where: Base-Base interactions energy: -335.200 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.205 local terms energy: -164.775795 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.041 (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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -482.211483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.211483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.253339 (E_RNA) where: Base-Base interactions energy: -328.116 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.004 local terms energy: -154.132537 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.042 (S_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: 199 Temperature: 1.000000 Total energy: -469.246590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.246590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.263257 (E_RNA) where: Base-Base interactions energy: -321.747 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.007 local terms energy: -147.509243 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.017 (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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -417.893710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.893710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.943641 (E_RNA) where: Base-Base interactions energy: -279.616 where: short stacking energy: -122.882 Base-Backbone interact. energy: -0.149 local terms energy: -138.177860 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -413.224020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.224020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.227716 (E_RNA) where: Base-Base interactions energy: -276.050 where: short stacking energy: -129.000 Base-Backbone interact. energy: -1.340 local terms energy: -135.837990 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -462.580082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.580082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.644713 (E_RNA) where: Base-Base interactions energy: -321.409 where: short stacking energy: -147.483 Base-Backbone interact. energy: -0.290 local terms energy: -140.945786 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -42.917 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: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -383.905441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.905441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.138812 (E_RNA) where: Base-Base interactions energy: -265.409 where: short stacking energy: -120.690 Base-Backbone interact. energy: -0.148 local terms energy: -118.582098 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -390.032992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.032992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.054754 (E_RNA) where: Base-Base interactions energy: -269.393 where: short stacking energy: -112.403 Base-Backbone interact. energy: 0.011 local terms energy: -120.672960 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.022 (S_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: 199 Temperature: 1.300000 Total energy: -309.881381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.881381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.103497 (E_RNA) where: Base-Base interactions energy: -212.442 where: short stacking energy: -96.589 Base-Backbone interact. energy: -0.289 local terms energy: -97.372505 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -282.219906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.219906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.249509 (E_RNA) where: Base-Base interactions energy: -171.892 where: short stacking energy: -75.724 Base-Backbone interact. energy: -1.067 local terms energy: -109.290365 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -486.385738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.385738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.577686 (E_RNA) where: Base-Base interactions energy: -332.764 where: short stacking energy: -148.194 Base-Backbone interact. energy: 0.116 local terms energy: -153.929190 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -44.755 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -475.363195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.363195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.399908 (E_RNA) where: Base-Base interactions energy: -315.333 where: short stacking energy: -154.433 Base-Backbone interact. energy: -1.411 local terms energy: -158.656338 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.037 (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: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -481.522387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.522387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663713 (E_RNA) where: Base-Base interactions energy: -323.485 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.676 local terms energy: -157.502853 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -414.666802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.666802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.699621 (E_RNA) where: Base-Base interactions energy: -284.006 where: short stacking energy: -132.459 Base-Backbone interact. energy: 0.087 local terms energy: -130.780817 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.033 (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: 200 Temperature: 1.100000 Total energy: -445.508046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.508046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.586107 (E_RNA) where: Base-Base interactions energy: -311.435 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.135 local terms energy: -134.015919 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.078 (S_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: 200 Temperature: 1.150000 Total energy: -404.517734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.517734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.615196 (E_RNA) where: Base-Base interactions energy: -279.833 where: short stacking energy: -129.032 Base-Backbone interact. energy: 1.507 local terms energy: -126.288655 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -31.694 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: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -394.939153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.939153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.079297 (E_RNA) where: Base-Base interactions energy: -273.900 where: short stacking energy: -111.517 Base-Backbone interact. energy: -0.425 local terms energy: -120.753652 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -379.718240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.718240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.784938 (E_RNA) where: Base-Base interactions energy: -257.107 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.893 local terms energy: -121.784966 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 0.067 (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: 200 Temperature: 1.300000 Total energy: -331.384110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.384110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.437190 (E_RNA) where: Base-Base interactions energy: -213.573 where: short stacking energy: -98.142 Base-Backbone interact. energy: -0.208 local terms energy: -117.656082 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.053 (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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -310.182597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.182597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.343044 (E_RNA) where: Base-Base interactions energy: -208.389 where: short stacking energy: -91.341 Base-Backbone interact. energy: -1.168 local terms energy: -100.785674 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.160 (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: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -496.354048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.354048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.383798 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.001 local terms energy: -160.077911 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.030 (S_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: -482.184257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.184257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.278022 (E_RNA) where: Base-Base interactions energy: -330.952 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.017 local terms energy: -151.308271 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.094 (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: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -476.831958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.831958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.834266 (E_RNA) where: Base-Base interactions energy: -333.733 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.183 local terms energy: -142.917946 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.002 (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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -461.370287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.370287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.441100 (E_RNA) where: Base-Base interactions energy: -314.515 where: short stacking energy: -144.254 Base-Backbone interact. energy: -0.213 local terms energy: -146.713879 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.071 (S_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: 201 Temperature: 1.100000 Total energy: -421.480815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.480815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.600547 (E_RNA) where: Base-Base interactions energy: -288.497 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.048 local terms energy: -133.054610 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.120 (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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -403.759375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.759375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.940858 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.296 local terms energy: -126.853732 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -37.340 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: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -390.702060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.702060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.756973 (E_RNA) where: Base-Base interactions energy: -262.470 where: short stacking energy: -113.186 Base-Backbone interact. energy: -0.309 local terms energy: -127.977822 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.055 (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: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -376.229840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.229840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.464472 (E_RNA) where: Base-Base interactions energy: -257.166 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.112 local terms energy: -119.186867 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.235 (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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -321.482460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.482460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.548386 (E_RNA) where: Base-Base interactions energy: -205.717 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.652 local terms energy: -115.180005 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.066 (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: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -295.239854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.239854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.397049 (E_RNA) where: Base-Base interactions energy: -197.279 where: short stacking energy: -82.019 Base-Backbone interact. energy: 0.154 local terms energy: -98.271509 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -497.985867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.985867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011534 (E_RNA) where: Base-Base interactions energy: -344.294 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.001 local terms energy: -153.716643 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.026 (S_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: -477.442141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.442141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.536825 (E_RNA) where: Base-Base interactions energy: -323.868 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.815 local terms energy: -152.853383 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.095 (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: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -480.578581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.578581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.641487 (E_RNA) where: Base-Base interactions energy: -324.860 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.118 local terms energy: -155.663111 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. 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: -461.315142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.315142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.363410 (E_RNA) where: Base-Base interactions energy: -317.472 where: short stacking energy: -151.913 Base-Backbone interact. energy: 0.175 local terms energy: -144.065939 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -401.743699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.743699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.043418 (E_RNA) where: Base-Base interactions energy: -270.103 where: short stacking energy: -123.184 Base-Backbone interact. energy: 0.648 local terms energy: -132.587794 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -410.919743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.919743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.946814 (E_RNA) where: Base-Base interactions energy: -284.167 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.017 local terms energy: -126.763096 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -430.345113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.345113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.345138 (E_RNA) where: Base-Base interactions energy: -303.786 where: short stacking energy: -132.155 Base-Backbone interact. energy: -1.072 local terms energy: -125.487548 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -381.283234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.283234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.441971 (E_RNA) where: Base-Base interactions energy: -245.706 where: short stacking energy: -105.201 Base-Backbone interact. energy: -1.130 local terms energy: -134.606776 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.159 (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: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -329.335684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.335684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.537507 (E_RNA) where: Base-Base interactions energy: -216.222 where: short stacking energy: -94.266 Base-Backbone interact. energy: -0.301 local terms energy: -113.013889 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.202 (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: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -307.836880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.836880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.003255 (E_RNA) where: Base-Base interactions energy: -211.568 where: short stacking energy: -85.640 Base-Backbone interact. energy: 2.012 local terms energy: -98.446917 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -499.358685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.358685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.460285 (E_RNA) where: Base-Base interactions energy: -348.798 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.004 local terms energy: -150.658808 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.102 (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: 203 Temperature: 0.950000 Total energy: -481.763482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.763482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.764045 (E_RNA) where: Base-Base interactions energy: -329.843 where: short stacking energy: -160.063 Base-Backbone interact. energy: -1.175 local terms energy: -150.745692 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.001 (S_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: 203 Temperature: 1.000000 Total energy: -466.910543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.910543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.042264 (E_RNA) where: Base-Base interactions energy: -332.558 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.555 local terms energy: -133.929456 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.132 (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: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -473.525315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.525315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.618089 (E_RNA) where: Base-Base interactions energy: -325.681 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.195 local terms energy: -147.742703 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -406.546842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.546842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.670360 (E_RNA) where: Base-Base interactions energy: -268.558 where: short stacking energy: -122.097 Base-Backbone interact. energy: -0.222 local terms energy: -137.890516 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.124 (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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -403.870783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.870783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.963484 (E_RNA) where: Base-Base interactions energy: -275.259 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.035 local terms energy: -128.669188 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -381.282121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.282121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.413483 (E_RNA) where: Base-Base interactions energy: -251.836 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.046 local terms energy: -129.531448 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.131 (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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -402.199791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.199791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.483090 (E_RNA) where: Base-Base interactions energy: -279.231 where: short stacking energy: -125.257 Base-Backbone interact. energy: -0.048 local terms energy: -123.203718 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.283 (S_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: 203 Temperature: 1.300000 Total energy: -343.633299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.633299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.638993 (E_RNA) where: Base-Base interactions energy: -229.671 where: short stacking energy: -96.703 Base-Backbone interact. energy: -0.378 local terms energy: -113.590471 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -315.616014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.616014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.773011 (E_RNA) where: Base-Base interactions energy: -211.930 where: short stacking energy: -91.268 Base-Backbone interact. energy: 0.419 local terms energy: -104.261531 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -484.141546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.141546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.174727 (E_RNA) where: Base-Base interactions energy: -336.427 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.041 local terms energy: -147.706472 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.033 (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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -486.060951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.060951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.144299 (E_RNA) where: Base-Base interactions energy: -335.661 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.415 local terms energy: -150.068072 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.083 (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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -474.261996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.261996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.271256 (E_RNA) where: Base-Base interactions energy: -319.094 where: short stacking energy: -145.633 Base-Backbone interact. energy: -0.297 local terms energy: -154.879500 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.009 (S_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: 204 Temperature: 1.050000 Total energy: -470.890404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.890404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.946204 (E_RNA) where: Base-Base interactions energy: -323.283 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.587 local terms energy: -147.075750 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.056 (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: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -417.519157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.519157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.592765 (E_RNA) where: Base-Base interactions energy: -283.393 where: short stacking energy: -134.681 Base-Backbone interact. energy: 0.810 local terms energy: -135.009867 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.074 (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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -395.635827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.635827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.736764 (E_RNA) where: Base-Base interactions energy: -258.801 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.164 local terms energy: -136.771796 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.101 (S_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: 204 Temperature: 1.200000 Total energy: -407.030555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.030555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.038504 (E_RNA) where: Base-Base interactions energy: -286.724 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.410 local terms energy: -119.905303 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -346.710532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.710532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.766980 (E_RNA) where: Base-Base interactions energy: -240.061 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.022 local terms energy: -106.684204 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.056 (S_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: 204 Temperature: 1.300000 Total energy: -303.447195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.447195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.519314 (E_RNA) where: Base-Base interactions energy: -194.343 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.929 local terms energy: -108.247594 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.072 (S_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: 204 Temperature: 1.350000 Total energy: -314.784630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.784630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.921162 (E_RNA) where: Base-Base interactions energy: -207.149 where: short stacking energy: -93.260 Base-Backbone interact. energy: -1.006 local terms energy: -106.765902 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -491.878320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.878320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.928812 (E_RNA) where: Base-Base interactions energy: -335.197 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.323 local terms energy: -156.408401 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.050 (S_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: -488.097367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.097367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.172888 (E_RNA) where: Base-Base interactions energy: -331.157 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.003 local terms energy: -157.012672 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.076 (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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -467.197855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.197855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.197855 (E_RNA) where: Base-Base interactions energy: -322.109 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.002 local terms energy: -145.086615 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -472.902817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.902817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.949110 (E_RNA) where: Base-Base interactions energy: -329.591 where: short stacking energy: -146.841 Base-Backbone interact. energy: -0.130 local terms energy: -143.228200 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.046 (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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -428.497463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.497463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.559549 (E_RNA) where: Base-Base interactions energy: -298.814 where: short stacking energy: -134.019 Base-Backbone interact. energy: -0.335 local terms energy: -129.410709 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.062 (S_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: 205 Temperature: 1.150000 Total energy: -435.385595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.385595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.429779 (E_RNA) where: Base-Base interactions energy: -306.087 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.366 local terms energy: -128.976124 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.044 (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: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -400.271520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.271520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.332378 (E_RNA) where: Base-Base interactions energy: -281.623 where: short stacking energy: -120.160 Base-Backbone interact. energy: -0.055 local terms energy: -118.654811 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -316.431088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.431088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.949200 (E_RNA) where: Base-Base interactions energy: -218.022 where: short stacking energy: -100.994 Base-Backbone interact. energy: -0.273 local terms energy: -98.653691 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.518 (S_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: 205 Temperature: 1.300000 Total energy: -318.666275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.666275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.786472 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -90.441 Base-Backbone interact. energy: -0.685 local terms energy: -117.694587 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.120 (S_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: 205 Temperature: 1.350000 Total energy: -287.412396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.412396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.467730 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.609 local terms energy: -108.289341 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.055 (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: 206 Temperature: 0.900000 Total energy: -501.754371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.754371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.772361 (E_RNA) where: Base-Base interactions energy: -343.203 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.024 local terms energy: -158.545447 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.018 (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: 206 Temperature: 0.950000 Total energy: -485.269704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.269704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.325467 (E_RNA) where: Base-Base interactions energy: -329.966 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.055 local terms energy: -155.305125 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.056 (S_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: -475.621035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.621035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.658531 (E_RNA) where: Base-Base interactions energy: -328.505 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.066 local terms energy: -147.086732 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.037 (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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -451.197459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.197459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.247111 (E_RNA) where: Base-Base interactions energy: -305.278 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.294 local terms energy: -145.675906 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -439.347992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.347992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.464491 (E_RNA) where: Base-Base interactions energy: -295.340 where: short stacking energy: -115.709 Base-Backbone interact. energy: -1.046 local terms energy: -143.077924 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -415.175236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.175236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.243880 (E_RNA) where: Base-Base interactions energy: -284.032 where: short stacking energy: -134.260 Base-Backbone interact. energy: -0.211 local terms energy: -131.001238 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -30.785 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: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -411.766273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.766273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.920206 (E_RNA) where: Base-Base interactions energy: -286.845 where: short stacking energy: -129.752 Base-Backbone interact. energy: -0.176 local terms energy: -124.899245 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.154 (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: 206 Temperature: 1.250000 Total energy: -348.696149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.696149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.868648 (E_RNA) where: Base-Base interactions energy: -229.200 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.372 local terms energy: -119.296090 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 0.172 (S_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: 206 Temperature: 1.300000 Total energy: -283.186637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.186637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.269171 (E_RNA) where: Base-Base interactions energy: -190.998 where: short stacking energy: -78.925 Base-Backbone interact. energy: -2.139 local terms energy: -90.132284 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -11.418 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -288.229075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.229075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.292008 (E_RNA) where: Base-Base interactions energy: -186.461 where: short stacking energy: -88.314 Base-Backbone interact. energy: 0.063 local terms energy: -101.894660 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.063 (S_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: -493.427130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.517556 (E_RNA) where: Base-Base interactions energy: -337.355 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.060 local terms energy: -156.102950 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.090 (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: 207 Temperature: 0.950000 Total energy: -480.575390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.575390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.709000 (E_RNA) where: Base-Base interactions energy: -331.301 where: short stacking energy: -153.503 Base-Backbone interact. energy: 0.749 local terms energy: -150.157498 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.134 (S_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: 207 Temperature: 1.000000 Total energy: -468.554228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.554228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.576089 (E_RNA) where: Base-Base interactions energy: -325.570 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.008 local terms energy: -142.998779 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -473.645084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.645084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.910010 (E_RNA) where: Base-Base interactions energy: -323.878 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.004 local terms energy: -150.028152 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -416.526549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.526549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.536894 (E_RNA) where: Base-Base interactions energy: -288.912 where: short stacking energy: -133.419 Base-Backbone interact. energy: 0.948 local terms energy: -128.573423 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -393.750132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.750132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.797065 (E_RNA) where: Base-Base interactions energy: -264.581 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.276 local terms energy: -128.939565 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.047 (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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -329.000257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.000257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.012353 (E_RNA) where: Base-Base interactions energy: -217.167 where: short stacking energy: -100.507 Base-Backbone interact. energy: -0.432 local terms energy: -111.413775 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.012 (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: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -286.069032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.069032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.366763 (E_RNA) where: Base-Base interactions energy: -192.838 where: short stacking energy: -87.790 Base-Backbone interact. energy: -0.406 local terms energy: -93.122183 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -335.413826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.413826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.591025 (E_RNA) where: Base-Base interactions energy: -223.768 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.548 local terms energy: -111.275020 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -23.006 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -260.695415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.695415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.862313 (E_RNA) where: Base-Base interactions energy: -168.357 where: short stacking energy: -78.769 Base-Backbone interact. energy: -0.396 local terms energy: -92.109969 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 0.167 (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: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -486.627510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.627510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.627510 (E_RNA) where: Base-Base interactions energy: -328.991 where: short stacking energy: -151.285 Base-Backbone interact. energy: -0.205 local terms energy: -157.432088 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -492.637508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.637508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.703418 (E_RNA) where: Base-Base interactions energy: -331.299 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.010 local terms energy: -161.394180 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -469.260342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.260342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.305081 (E_RNA) where: Base-Base interactions energy: -322.375 where: short stacking energy: -150.195 Base-Backbone interact. energy: 0.622 local terms energy: -147.551626 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.045 (S_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: 208 Temperature: 1.050000 Total energy: -454.815562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.815562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.840759 (E_RNA) where: Base-Base interactions energy: -310.786 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.117 local terms energy: -143.937519 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -412.899882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.899882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.923980 (E_RNA) where: Base-Base interactions energy: -284.844 where: short stacking energy: -125.838 Base-Backbone interact. energy: -0.225 local terms energy: -127.854760 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -415.554903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.554903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.590848 (E_RNA) where: Base-Base interactions energy: -280.311 where: short stacking energy: -128.525 Base-Backbone interact. energy: 0.439 local terms energy: -135.719533 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -320.091579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.091579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.091579 (E_RNA) where: Base-Base interactions energy: -207.303 where: short stacking energy: -89.287 Base-Backbone interact. energy: -0.177 local terms energy: -112.610677 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -281.529593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.529593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.622011 (E_RNA) where: Base-Base interactions energy: -189.347 where: short stacking energy: -79.589 Base-Backbone interact. energy: -0.638 local terms energy: -91.636573 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.092 (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: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -336.092423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.092423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.450016 (E_RNA) where: Base-Base interactions energy: -225.274 where: short stacking energy: -96.613 Base-Backbone interact. energy: -0.763 local terms energy: -110.412691 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -277.318132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.318132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.636370 (E_RNA) where: Base-Base interactions energy: -186.470 where: short stacking energy: -83.365 Base-Backbone interact. energy: -1.308 local terms energy: -89.857677 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.318 (S_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: -486.399169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.399169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.426197 (E_RNA) where: Base-Base interactions energy: -338.087 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.118 local terms energy: -148.221646 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.027 (S_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: 209 Temperature: 0.950000 Total energy: -480.498819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.498819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.617946 (E_RNA) where: Base-Base interactions energy: -324.332 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.283 local terms energy: -156.003031 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -465.087396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.087396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.186181 (E_RNA) where: Base-Base interactions energy: -323.467 where: short stacking energy: -144.353 Base-Backbone interact. energy: -0.216 local terms energy: -141.503018 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.099 (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: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -450.833311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.833311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.905254 (E_RNA) where: Base-Base interactions energy: -312.659 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.179 local terms energy: -138.067682 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.072 (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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -419.192011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.192011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.213297 (E_RNA) where: Base-Base interactions energy: -295.407 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.865 local terms energy: -122.941769 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -470.960321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.960321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.225028 (E_RNA) where: Base-Base interactions energy: -324.434 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.021 local terms energy: -146.770416 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.265 (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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -334.426494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.426494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.529567 (E_RNA) where: Base-Base interactions energy: -220.648 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.154 local terms energy: -113.727063 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -320.200913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.200913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.318589 (E_RNA) where: Base-Base interactions energy: -203.776 where: short stacking energy: -95.449 Base-Backbone interact. energy: -0.142 local terms energy: -116.401341 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.118 (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: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -295.064207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.064207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.242909 (E_RNA) where: Base-Base interactions energy: -187.480 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.824 local terms energy: -106.938906 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.179 (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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -285.435105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.435105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.910470 (E_RNA) where: Base-Base interactions energy: -183.930 where: short stacking energy: -69.828 Base-Backbone interact. energy: 0.967 local terms energy: -102.947741 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.475 (S_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: -495.639347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.639347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.643835 (E_RNA) where: Base-Base interactions energy: -338.709 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.426 local terms energy: -156.509147 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.004 (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: 210 Temperature: 0.950000 Total energy: -482.508533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.508533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.603891 (E_RNA) where: Base-Base interactions energy: -333.737 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.182 local terms energy: -148.684471 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.095 (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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -460.288700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.288700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.379798 (E_RNA) where: Base-Base interactions energy: -315.313 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.465 local terms energy: -144.602504 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.091 (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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -469.321415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.321415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.448011 (E_RNA) where: Base-Base interactions energy: -321.981 where: short stacking energy: -143.790 Base-Backbone interact. energy: -0.086 local terms energy: -147.380513 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.127 (S_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: 210 Temperature: 1.100000 Total energy: -463.370282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.370282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.372704 (E_RNA) where: Base-Base interactions energy: -313.244 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.295 local terms energy: -149.833871 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.002 (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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -427.820486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.820486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.870696 (E_RNA) where: Base-Base interactions energy: -282.328 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.268 local terms energy: -145.274360 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -349.617029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.678403 (E_RNA) where: Base-Base interactions energy: -238.275 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.215 local terms energy: -111.188557 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -317.946084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.946084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.027469 (E_RNA) where: Base-Base interactions energy: -210.354 where: short stacking energy: -97.421 Base-Backbone interact. energy: 0.900 local terms energy: -108.573626 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.081 (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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -281.754175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.754175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.825430 (E_RNA) where: Base-Base interactions energy: -193.608 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.261 local terms energy: -87.955685 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 0.071 (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: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -301.543745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.543745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.633919 (E_RNA) where: Base-Base interactions energy: -197.620 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.229 local terms energy: -103.784670 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.090 (S_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: -494.335089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.335089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.342050 (E_RNA) where: Base-Base interactions energy: -340.610 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.208 local terms energy: -153.524318 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.007 (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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -477.951209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.951209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.980662 (E_RNA) where: Base-Base interactions energy: -331.235 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.022 local terms energy: -146.723183 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.029 (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: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -481.965157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.965157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.073602 (E_RNA) where: Base-Base interactions energy: -322.346 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.314 local terms energy: -159.413437 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.108 (S_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: 211 Temperature: 1.050000 Total energy: -456.269651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.269651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.269651 (E_RNA) where: Base-Base interactions energy: -307.305 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.079 local terms energy: -148.885524 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -455.310240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.310240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.567115 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -145.137 Base-Backbone interact. energy: 0.096 local terms energy: -133.212711 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.257 (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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -412.423902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.423902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.602182 (E_RNA) where: Base-Base interactions energy: -279.026 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.673 local terms energy: -132.903192 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -335.698276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.698276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.809511 (E_RNA) where: Base-Base interactions energy: -218.422 where: short stacking energy: -107.548 Base-Backbone interact. energy: 0.150 local terms energy: -117.537833 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -334.886296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.886296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.984314 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -95.516 Base-Backbone interact. energy: -1.421 local terms energy: -109.257951 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -284.662616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.662616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.813171 (E_RNA) where: Base-Base interactions energy: -187.928 where: short stacking energy: -84.353 Base-Backbone interact. energy: -0.014 local terms energy: -96.870716 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.151 (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: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -256.692824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.692824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.930480 (E_RNA) where: Base-Base interactions energy: -163.723 where: short stacking energy: -71.875 Base-Backbone interact. energy: 0.868 local terms energy: -94.076150 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.238 (S_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: 212 Temperature: 0.900000 Total energy: -484.002011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.002011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.086955 (E_RNA) where: Base-Base interactions energy: -330.607 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.038 local terms energy: -153.442335 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.085 (S_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: -482.871893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.871893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.954983 (E_RNA) where: Base-Base interactions energy: -330.229 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.274 local terms energy: -152.451577 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.083 (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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -474.507565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.507565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.575502 (E_RNA) where: Base-Base interactions energy: -332.333 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.041 local terms energy: -142.202337 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.068 (S_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: 212 Temperature: 1.050000 Total energy: -461.571508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.571508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.765949 (E_RNA) where: Base-Base interactions energy: -312.624 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.586 local terms energy: -148.556070 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -455.619196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.619196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.746919 (E_RNA) where: Base-Base interactions energy: -315.327 where: short stacking energy: -142.568 Base-Backbone interact. energy: -0.309 local terms energy: -140.109968 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.128 (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: 212 Temperature: 1.150000 Total energy: -396.257629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.257629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.369218 (E_RNA) where: Base-Base interactions energy: -262.579 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.867 local terms energy: -132.923090 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.112 (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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -383.556775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.556775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.556775 (E_RNA) where: Base-Base interactions energy: -264.793 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.379 local terms energy: -118.385016 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -336.241443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.241443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.428331 (E_RNA) where: Base-Base interactions energy: -226.931 where: short stacking energy: -99.274 Base-Backbone interact. energy: -0.814 local terms energy: -108.683253 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.187 (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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -281.285072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.285072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.364158 (E_RNA) where: Base-Base interactions energy: -176.210 where: short stacking energy: -83.743 Base-Backbone interact. energy: -0.441 local terms energy: -104.713971 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.079 (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: 212 Temperature: 1.350000 Total energy: -280.429519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.429519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.488163 (E_RNA) where: Base-Base interactions energy: -176.169 where: short stacking energy: -82.468 Base-Backbone interact. energy: 3.362 local terms energy: -107.681297 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.059 (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: 213 Temperature: 0.900000 Total energy: -493.341098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.341098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.411130 (E_RNA) where: Base-Base interactions energy: -336.418 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.037 local terms energy: -156.956422 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.070 (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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -481.111831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.111831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.157227 (E_RNA) where: Base-Base interactions energy: -336.011 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.007 local terms energy: -145.139592 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.045 (S_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: -480.375070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.375070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.465689 (E_RNA) where: Base-Base interactions energy: -317.349 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.589 local terms energy: -162.528267 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.091 (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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -471.309700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.309700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.336547 (E_RNA) where: Base-Base interactions energy: -320.186 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.515 local terms energy: -150.635723 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.027 (S_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: 213 Temperature: 1.100000 Total energy: -451.066393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.066393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.199305 (E_RNA) where: Base-Base interactions energy: -309.817 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.471 local terms energy: -140.911168 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -407.271986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.271986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.397005 (E_RNA) where: Base-Base interactions energy: -269.961 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.690 local terms energy: -136.746441 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.125 (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: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -391.813148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.813148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.147860 (E_RNA) where: Base-Base interactions energy: -275.877 where: short stacking energy: -131.606 Base-Backbone interact. energy: -4.116 local terms energy: -112.154550 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -297.108480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.108480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.173968 (E_RNA) where: Base-Base interactions energy: -179.630 where: short stacking energy: -83.375 Base-Backbone interact. energy: -0.577 local terms energy: -116.967088 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -16.629 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -378.473219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.473219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478342 (E_RNA) where: Base-Base interactions energy: -261.698 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.282 local terms energy: -116.498492 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.005 (S_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: 213 Temperature: 1.350000 Total energy: -274.019209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.019209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.185358 (E_RNA) where: Base-Base interactions energy: -184.384 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.568 local terms energy: -89.233977 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.166 (S_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: 214 Temperature: 0.900000 Total energy: -492.710130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.710130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.816474 (E_RNA) where: Base-Base interactions energy: -331.125 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.038 local terms energy: -161.653147 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.106 (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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -478.481211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.481211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.557271 (E_RNA) where: Base-Base interactions energy: -336.178 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.939 local terms energy: -141.440095 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.076 (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: 214 Temperature: 1.000000 Total energy: -478.089511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.089511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.109630 (E_RNA) where: Base-Base interactions energy: -324.533 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.056 local terms energy: -153.521215 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -460.668350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.668350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.716347 (E_RNA) where: Base-Base interactions energy: -321.218 where: short stacking energy: -144.779 Base-Backbone interact. energy: 0.201 local terms energy: -139.700158 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.048 (S_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: 214 Temperature: 1.100000 Total energy: -417.758371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.758371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.813541 (E_RNA) where: Base-Base interactions energy: -292.235 where: short stacking energy: -134.255 Base-Backbone interact. energy: -0.228 local terms energy: -125.350360 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -400.675766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.675766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.849376 (E_RNA) where: Base-Base interactions energy: -273.932 where: short stacking energy: -122.721 Base-Backbone interact. energy: -0.201 local terms energy: -126.715868 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -29.663 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: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -401.037182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.037182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.138348 (E_RNA) where: Base-Base interactions energy: -277.002 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.149 local terms energy: -123.987883 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -320.327040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.327040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.367443 (E_RNA) where: Base-Base interactions energy: -199.876 where: short stacking energy: -94.345 Base-Backbone interact. energy: -0.265 local terms energy: -120.226840 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -370.918587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.918587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.138991 (E_RNA) where: Base-Base interactions energy: -253.787 where: short stacking energy: -113.165 Base-Backbone interact. energy: -0.363 local terms energy: -116.989842 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.220 (S_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: 214 Temperature: 1.350000 Total energy: -303.261764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.261764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.299626 (E_RNA) where: Base-Base interactions energy: -201.019 where: short stacking energy: -84.993 Base-Backbone interact. energy: -1.173 local terms energy: -101.107636 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 0.038 (S_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: 215 Temperature: 0.900000 Total energy: -487.855662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.855662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.926202 (E_RNA) where: Base-Base interactions energy: -340.464 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.051 local terms energy: -147.411612 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.071 (S_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: 215 Temperature: 0.950000 Total energy: -479.118287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.118287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.124612 (E_RNA) where: Base-Base interactions energy: -326.808 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.097 local terms energy: -152.219701 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.006 (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: 215 Temperature: 1.000000 Total energy: -471.124894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.124894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.151196 (E_RNA) where: Base-Base interactions energy: -329.105 where: short stacking energy: -147.531 Base-Backbone interact. energy: -0.331 local terms energy: -141.715677 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -458.337383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.337383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.511870 (E_RNA) where: Base-Base interactions energy: -312.237 where: short stacking energy: -144.126 Base-Backbone interact. energy: -1.799 local terms energy: -144.476038 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -42.411 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: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -411.100899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.100899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.132496 (E_RNA) where: Base-Base interactions energy: -277.472 where: short stacking energy: -137.586 Base-Backbone interact. energy: -0.138 local terms energy: -133.522872 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.032 (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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -416.738261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.738261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.754388 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -121.569 Base-Backbone interact. energy: -0.177 local terms energy: -132.085729 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.016 (S_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: 215 Temperature: 1.200000 Total energy: -394.995949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.995949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.037616 (E_RNA) where: Base-Base interactions energy: -265.856 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.168 local terms energy: -129.014028 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -374.721545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.721545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.866914 (E_RNA) where: Base-Base interactions energy: -248.382 where: short stacking energy: -113.711 Base-Backbone interact. energy: -0.062 local terms energy: -126.422849 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -315.760024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.760024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.071448 (E_RNA) where: Base-Base interactions energy: -202.405 where: short stacking energy: -92.982 Base-Backbone interact. energy: 0.981 local terms energy: -114.646626 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -21.452 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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -302.362171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.362171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.524871 (E_RNA) where: Base-Base interactions energy: -198.163 where: short stacking energy: -83.997 Base-Backbone interact. energy: -0.115 local terms energy: -104.247154 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -485.880853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.880853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.004535 (E_RNA) where: Base-Base interactions energy: -330.644 where: short stacking energy: -155.340 Base-Backbone interact. energy: 0.304 local terms energy: -155.664724 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.124 (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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -491.960436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.960436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.164938 (E_RNA) where: Base-Base interactions energy: -333.533 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.014 local terms energy: -158.617160 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.314 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: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -472.179924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.179924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.225325 (E_RNA) where: Base-Base interactions energy: -326.092 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.224 local terms energy: -145.908793 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -468.862009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.862009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.911436 (E_RNA) where: Base-Base interactions energy: -321.735 where: short stacking energy: -144.502 Base-Backbone interact. energy: -0.503 local terms energy: -146.672805 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -451.967229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.967229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.193874 (E_RNA) where: Base-Base interactions energy: -309.564 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.024 local terms energy: -142.605875 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -404.664921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.664921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.715352 (E_RNA) where: Base-Base interactions energy: -275.604 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.936 local terms energy: -128.175709 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.050 (S_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: 216 Temperature: 1.200000 Total energy: -380.839891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.839891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.872243 (E_RNA) where: Base-Base interactions energy: -272.910 where: short stacking energy: -119.174 Base-Backbone interact. energy: -0.498 local terms energy: -107.464507 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -386.018730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.018730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.183227 (E_RNA) where: Base-Base interactions energy: -268.412 where: short stacking energy: -114.008 Base-Backbone interact. energy: -0.268 local terms energy: -117.503853 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.164 (S_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: -321.423504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.423504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.423504 (E_RNA) where: Base-Base interactions energy: -212.442 where: short stacking energy: -97.067 Base-Backbone interact. energy: -0.204 local terms energy: -108.776753 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -320.956228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.956228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.058440 (E_RNA) where: Base-Base interactions energy: -219.016 where: short stacking energy: -103.982 Base-Backbone interact. energy: -0.732 local terms energy: -101.310280 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -484.387090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.387090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.419383 (E_RNA) where: Base-Base interactions energy: -331.901 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.005 local terms energy: -152.513551 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.032 (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: 217 Temperature: 0.950000 Total energy: -483.354256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.354256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.377326 (E_RNA) where: Base-Base interactions energy: -327.223 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.629 local terms energy: -155.525766 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -477.952894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.952894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.124424 (E_RNA) where: Base-Base interactions energy: -322.971 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.001 local terms energy: -155.152172 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -456.531435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.531435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.539962 (E_RNA) where: Base-Base interactions energy: -317.069 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.033 local terms energy: -139.438297 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -458.915472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.915472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.964092 (E_RNA) where: Base-Base interactions energy: -313.006 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.098 local terms energy: -145.860565 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -410.506667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.506667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.527783 (E_RNA) where: Base-Base interactions energy: -278.297 where: short stacking energy: -134.965 Base-Backbone interact. energy: -0.259 local terms energy: -131.972403 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.021 (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: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -358.096659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.096659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.129248 (E_RNA) where: Base-Base interactions energy: -244.606 where: short stacking energy: -105.303 Base-Backbone interact. energy: 0.947 local terms energy: -114.470821 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -347.910674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.910674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.049816 (E_RNA) where: Base-Base interactions energy: -232.561 where: short stacking energy: -110.087 Base-Backbone interact. energy: -1.823 local terms energy: -113.665921 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.139 (S_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: 217 Temperature: 1.300000 Total energy: -302.250647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.250647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.284187 (E_RNA) where: Base-Base interactions energy: -191.991 where: short stacking energy: -83.883 Base-Backbone interact. energy: -1.034 local terms energy: -109.259043 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.034 (S_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: 217 Temperature: 1.350000 Total energy: -319.723717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.723717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.852469 (E_RNA) where: Base-Base interactions energy: -223.160 where: short stacking energy: -101.099 Base-Backbone interact. energy: -0.168 local terms energy: -96.524289 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.129 (S_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: 218 Temperature: 0.900000 Total energy: -500.462549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.462549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.463835 (E_RNA) where: Base-Base interactions energy: -345.616 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.084 local terms energy: -154.764060 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.001 (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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -488.989585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.989585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.000232 (E_RNA) where: Base-Base interactions energy: -336.379 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.221 local terms energy: -152.400202 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.011 (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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -470.356932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.356932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.466184 (E_RNA) where: Base-Base interactions energy: -327.976 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.006 local terms energy: -142.483746 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -469.729489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.729489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.759167 (E_RNA) where: Base-Base interactions energy: -320.766 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.165 local terms energy: -148.828374 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -456.589459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.589459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.661655 (E_RNA) where: Base-Base interactions energy: -320.545 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.229 local terms energy: -135.887264 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.072 (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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -401.582005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.582005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.922623 (E_RNA) where: Base-Base interactions energy: -271.670 where: short stacking energy: -131.644 Base-Backbone interact. energy: 1.082 local terms energy: -131.334852 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.341 (S_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: 218 Temperature: 1.200000 Total energy: -343.600632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.600632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.630651 (E_RNA) where: Base-Base interactions energy: -229.788 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.021 local terms energy: -113.821995 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.030 (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: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -335.969147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.969147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.275724 (E_RNA) where: Base-Base interactions energy: -221.823 where: short stacking energy: -112.127 Base-Backbone interact. energy: 0.040 local terms energy: -114.492293 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.307 (S_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: 218 Temperature: 1.300000 Total energy: -314.563139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.563139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.899513 (E_RNA) where: Base-Base interactions energy: -206.173 where: short stacking energy: -86.874 Base-Backbone interact. energy: -0.519 local terms energy: -108.207701 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.336 (S_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: 218 Temperature: 1.350000 Total energy: -306.238275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.238275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.426304 (E_RNA) where: Base-Base interactions energy: -188.120 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.265 local terms energy: -118.040730 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.188 (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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -488.154840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.154840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.341016 (E_RNA) where: Base-Base interactions energy: -335.621 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.626 local terms energy: -152.094125 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.186 (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: 219 Temperature: 0.950000 Total energy: -486.314077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.314077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.418230 (E_RNA) where: Base-Base interactions energy: -326.662 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.579 local terms energy: -159.177789 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.104 (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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -456.512413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.512413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.656497 (E_RNA) where: Base-Base interactions energy: -314.968 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.165 local terms energy: -141.522916 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.144 (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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -477.957841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.957841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.959185 (E_RNA) where: Base-Base interactions energy: -325.147 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.490 local terms energy: -152.322874 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.001 (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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -444.782771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.782771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.896001 (E_RNA) where: Base-Base interactions energy: -299.907 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.077 local terms energy: -144.911834 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -418.783662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.783662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.034667 (E_RNA) where: Base-Base interactions energy: -272.208 where: short stacking energy: -129.432 Base-Backbone interact. energy: -1.596 local terms energy: -145.231024 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.251 (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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -332.303659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.303659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.485935 (E_RNA) where: Base-Base interactions energy: -227.871 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.513 local terms energy: -104.101835 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.182 (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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -333.900845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.900845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.997365 (E_RNA) where: Base-Base interactions energy: -227.213 where: short stacking energy: -100.817 Base-Backbone interact. energy: -0.059 local terms energy: -106.725523 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -22.310 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -337.653264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.653264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.759948 (E_RNA) where: Base-Base interactions energy: -230.338 where: short stacking energy: -110.021 Base-Backbone interact. energy: -1.900 local terms energy: -105.522263 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.107 (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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -284.671447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.671447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.746900 (E_RNA) where: Base-Base interactions energy: -180.763 where: short stacking energy: -85.301 Base-Backbone interact. energy: 1.640 local terms energy: -105.623541 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.075 (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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -488.079840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.079840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.221606 (E_RNA) where: Base-Base interactions energy: -335.664 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.004 local terms energy: -152.553786 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.142 (S_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: 220 Temperature: 0.950000 Total energy: -501.395085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.395085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427002 (E_RNA) where: Base-Base interactions energy: -340.992 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.315 local terms energy: -160.120339 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.032 (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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -493.208506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.208506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.248534 (E_RNA) where: Base-Base interactions energy: -335.085 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.100 local terms energy: -158.064406 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -465.796060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.796060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.887656 (E_RNA) where: Base-Base interactions energy: -314.541 where: short stacking energy: -145.064 Base-Backbone interact. energy: -0.006 local terms energy: -151.340335 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. 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: -463.831029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.831029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.999941 (E_RNA) where: Base-Base interactions energy: -327.485 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.068 local terms energy: -136.446098 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.169 (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: 220 Temperature: 1.150000 Total energy: -411.497315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.497315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.682435 (E_RNA) where: Base-Base interactions energy: -284.315 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.110 local terms energy: -127.257911 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.185 (S_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: 220 Temperature: 1.200000 Total energy: -331.165789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.165789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.315217 (E_RNA) where: Base-Base interactions energy: -225.906 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.627 local terms energy: -104.783068 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -346.215667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.215667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.379674 (E_RNA) where: Base-Base interactions energy: -235.304 where: short stacking energy: -105.576 Base-Backbone interact. energy: -0.260 local terms energy: -110.815878 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -324.379193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.379193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.512547 (E_RNA) where: Base-Base interactions energy: -215.665 where: short stacking energy: -97.459 Base-Backbone interact. energy: 0.890 local terms energy: -109.738174 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.133 (S_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: 220 Temperature: 1.350000 Total energy: -279.292435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.292435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.565420 (E_RNA) where: Base-Base interactions energy: -176.292 where: short stacking energy: -81.382 Base-Backbone interact. energy: 0.981 local terms energy: -104.254782 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -494.299578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.299578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.581506 (E_RNA) where: Base-Base interactions energy: -338.193 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.077 local terms energy: -156.310918 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.282 (S_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: 221 Temperature: 0.950000 Total energy: -486.821652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.821652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.985508 (E_RNA) where: Base-Base interactions energy: -330.704 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.334 local terms energy: -155.946966 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -484.618809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.618809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.650744 (E_RNA) where: Base-Base interactions energy: -333.405 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.721 local terms energy: -150.525005 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -465.643068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.643068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.764088 (E_RNA) where: Base-Base interactions energy: -317.904 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.876 local terms energy: -146.984103 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.121 (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: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -450.167696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.167696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.225602 (E_RNA) where: Base-Base interactions energy: -314.990 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.197 local terms energy: -135.038476 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.058 (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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -416.190483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.190483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.210327 (E_RNA) where: Base-Base interactions energy: -285.075 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.396 local terms energy: -130.738856 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.020 (S_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: 221 Temperature: 1.200000 Total energy: -346.127528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.127528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.128777 (E_RNA) where: Base-Base interactions energy: -238.137 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.804 local terms energy: -107.188488 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.001 (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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -345.990993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.990993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.241494 (E_RNA) where: Base-Base interactions energy: -227.376 where: short stacking energy: -107.251 Base-Backbone interact. energy: 0.384 local terms energy: -119.248969 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -328.974608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.974608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.974608 (E_RNA) where: Base-Base interactions energy: -216.168 where: short stacking energy: -94.895 Base-Backbone interact. energy: 1.169 local terms energy: -113.975471 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -262.303959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.303959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.523309 (E_RNA) where: Base-Base interactions energy: -174.119 where: short stacking energy: -76.835 Base-Backbone interact. energy: -0.358 local terms energy: -88.045826 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.219 (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: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -488.760864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.892862 (E_RNA) where: Base-Base interactions energy: -327.208 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.028 local terms energy: -161.657280 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.132 (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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -487.831594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.831594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.835577 (E_RNA) where: Base-Base interactions energy: -343.920 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.138 local terms energy: -143.777014 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -466.548698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.548698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.603087 (E_RNA) where: Base-Base interactions energy: -319.594 where: short stacking energy: -144.565 Base-Backbone interact. energy: -0.158 local terms energy: -146.851140 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.054 (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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -468.317446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.317446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.504200 (E_RNA) where: Base-Base interactions energy: -318.116 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.270 local terms energy: -150.118841 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.187 (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: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -432.634855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.634855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.700117 (E_RNA) where: Base-Base interactions energy: -297.424 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.116 local terms energy: -135.159837 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -36.972 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: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -435.789427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.789427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.903968 (E_RNA) where: Base-Base interactions energy: -298.946 where: short stacking energy: -135.913 Base-Backbone interact. energy: -0.096 local terms energy: -136.861838 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -332.698989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.698989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.726680 (E_RNA) where: Base-Base interactions energy: -221.046 where: short stacking energy: -103.468 Base-Backbone interact. energy: 1.632 local terms energy: -113.312712 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.028 (S_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: 222 Temperature: 1.250000 Total energy: -322.459243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.459243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.506520 (E_RNA) where: Base-Base interactions energy: -205.982 where: short stacking energy: -97.988 Base-Backbone interact. energy: -0.306 local terms energy: -116.219327 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.047 (S_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: 222 Temperature: 1.300000 Total energy: -327.823774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.823774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.066799 (E_RNA) where: Base-Base interactions energy: -212.091 where: short stacking energy: -93.982 Base-Backbone interact. energy: -0.509 local terms energy: -115.466457 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.243 (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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -298.455011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.455011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.475843 (E_RNA) where: Base-Base interactions energy: -203.662 where: short stacking energy: -89.513 Base-Backbone interact. energy: -0.367 local terms energy: -94.446924 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.021 (S_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: 223 Temperature: 0.900000 Total energy: -492.638132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.638132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.761027 (E_RNA) where: Base-Base interactions energy: -326.449 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.990 local terms energy: -165.322378 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.123 (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: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -491.602408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.602408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.615165 (E_RNA) where: Base-Base interactions energy: -334.836 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.031 local terms energy: -156.748114 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -483.667065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.667065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.705711 (E_RNA) where: Base-Base interactions energy: -338.357 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.101 local terms energy: -145.247899 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.039 (S_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: 223 Temperature: 1.050000 Total energy: -447.176758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.176758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.257854 (E_RNA) where: Base-Base interactions energy: -311.034 where: short stacking energy: -130.143 Base-Backbone interact. energy: -0.251 local terms energy: -135.973234 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -462.179537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.179537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.361153 (E_RNA) where: Base-Base interactions energy: -318.209 where: short stacking energy: -138.385 Base-Backbone interact. energy: -0.250 local terms energy: -143.902263 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.182 (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: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -433.933364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.933364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.943335 (E_RNA) where: Base-Base interactions energy: -311.971 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.134 local terms energy: -121.838727 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -362.508237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.508237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.555260 (E_RNA) where: Base-Base interactions energy: -241.216 where: short stacking energy: -114.381 Base-Backbone interact. energy: -0.042 local terms energy: -121.296936 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.047 (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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -306.149873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.149873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.238266 (E_RNA) where: Base-Base interactions energy: -200.870 where: short stacking energy: -102.948 Base-Backbone interact. energy: -0.059 local terms energy: -105.308998 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.088 (S_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: 223 Temperature: 1.300000 Total energy: -290.635414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.635414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.660229 (E_RNA) where: Base-Base interactions energy: -184.881 where: short stacking energy: -84.850 Base-Backbone interact. energy: -0.551 local terms energy: -105.228350 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.025 (S_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: 223 Temperature: 1.350000 Total energy: -281.307350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.307350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.501567 (E_RNA) where: Base-Base interactions energy: -191.840 where: short stacking energy: -78.503 Base-Backbone interact. energy: -2.000 local terms energy: -87.660979 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.194 (S_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: 224 Temperature: 0.900000 Total energy: -492.767163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.767163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.767163 (E_RNA) where: Base-Base interactions energy: -341.389 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.004 local terms energy: -151.373849 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -485.023483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.023483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.033557 (E_RNA) where: Base-Base interactions energy: -332.996 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.003 local terms energy: -152.033810 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.010 (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: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -463.799260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.799260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.799701 (E_RNA) where: Base-Base interactions energy: -325.374 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.009 local terms energy: -138.417146 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -414.743678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.743678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.888334 (E_RNA) where: Base-Base interactions energy: -282.513 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.131 local terms energy: -132.243875 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -450.389557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.389557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.447145 (E_RNA) where: Base-Base interactions energy: -310.649 where: short stacking energy: -139.303 Base-Backbone interact. energy: -0.005 local terms energy: -139.792640 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.058 (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: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -403.760213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.760213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.819379 (E_RNA) where: Base-Base interactions energy: -269.127 where: short stacking energy: -123.155 Base-Backbone interact. energy: -0.197 local terms energy: -134.495537 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.059 (S_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: 224 Temperature: 1.200000 Total energy: -293.106683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.106683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.207914 (E_RNA) where: Base-Base interactions energy: -194.678 where: short stacking energy: -97.182 Base-Backbone interact. energy: 1.229 local terms energy: -99.758773 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -334.470157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.470157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.659603 (E_RNA) where: Base-Base interactions energy: -224.953 where: short stacking energy: -103.153 Base-Backbone interact. energy: -0.551 local terms energy: -109.155679 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.189 (S_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: 224 Temperature: 1.300000 Total energy: -297.304549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.304549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.446407 (E_RNA) where: Base-Base interactions energy: -199.876 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.357 local terms energy: -97.213304 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.142 (S_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: 224 Temperature: 1.350000 Total energy: -274.275849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.275849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.441486 (E_RNA) where: Base-Base interactions energy: -170.350 where: short stacking energy: -70.497 Base-Backbone interact. energy: -0.192 local terms energy: -103.898671 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.166 (S_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: 225 Temperature: 0.900000 Total energy: -495.559207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.559207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.559207 (E_RNA) where: Base-Base interactions energy: -334.745 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.251 local terms energy: -160.563131 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -479.065875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.065875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.087196 (E_RNA) where: Base-Base interactions energy: -336.639 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.004 local terms energy: -142.444900 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.021 (S_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: 225 Temperature: 1.000000 Total energy: -482.846803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.846803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.088093 (E_RNA) where: Base-Base interactions energy: -334.178 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.115 local terms energy: -148.794780 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.241 (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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -460.508252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.508252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.603044 (E_RNA) where: Base-Base interactions energy: -322.006 where: short stacking energy: -151.869 Base-Backbone interact. energy: 3.731 local terms energy: -142.328228 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.095 (S_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: 225 Temperature: 1.100000 Total energy: -417.588387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.588387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.657964 (E_RNA) where: Base-Base interactions energy: -281.939 where: short stacking energy: -124.193 Base-Backbone interact. energy: -0.606 local terms energy: -135.113342 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.070 (S_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: 225 Temperature: 1.150000 Total energy: -411.278126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.278126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.392806 (E_RNA) where: Base-Base interactions energy: -281.701 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.286 local terms energy: -129.406505 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.115 (S_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: 225 Temperature: 1.200000 Total energy: -298.186639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.186639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.383774 (E_RNA) where: Base-Base interactions energy: -193.476 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.168 local terms energy: -104.739387 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -332.554864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.554864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.722336 (E_RNA) where: Base-Base interactions energy: -215.122 where: short stacking energy: -102.902 Base-Backbone interact. energy: -0.251 local terms energy: -117.349517 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.167 (S_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: -301.448131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.448131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.471062 (E_RNA) where: Base-Base interactions energy: -205.798 where: short stacking energy: -94.941 Base-Backbone interact. energy: -0.441 local terms energy: -95.231697 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.023 (S_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: 225 Temperature: 1.350000 Total energy: -265.277036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.277036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.414174 (E_RNA) where: Base-Base interactions energy: -167.869 where: short stacking energy: -74.475 Base-Backbone interact. energy: -0.714 local terms energy: -96.831144 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -490.496644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.496644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.547923 (E_RNA) where: Base-Base interactions energy: -331.158 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.000 local terms energy: -159.389104 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.051 (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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -479.567635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.567635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.705064 (E_RNA) where: Base-Base interactions energy: -335.839 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.094 local terms energy: -143.772497 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.137 (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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -467.573951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.573951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.002056 (E_RNA) where: Base-Base interactions energy: -319.503 where: short stacking energy: -149.032 Base-Backbone interact. energy: 0.067 local terms energy: -148.565505 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.428 (S_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: 226 Temperature: 1.050000 Total energy: -476.315585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.315585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.432326 (E_RNA) where: Base-Base interactions energy: -330.342 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.097 local terms energy: -145.994034 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -454.256635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.256635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.413792 (E_RNA) where: Base-Base interactions energy: -312.882 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.026 local terms energy: -141.505203 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.157 (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: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -416.121007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.121007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.140949 (E_RNA) where: Base-Base interactions energy: -280.339 where: short stacking energy: -125.972 Base-Backbone interact. energy: -0.179 local terms energy: -135.623268 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -295.488115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.488115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.686108 (E_RNA) where: Base-Base interactions energy: -200.878 where: short stacking energy: -97.330 Base-Backbone interact. energy: -0.332 local terms energy: -94.476380 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.198 (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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -303.838586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.838586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.952181 (E_RNA) where: Base-Base interactions energy: -190.116 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.105 local terms energy: -113.732011 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.114 (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: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -328.249935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.249935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.264268 (E_RNA) where: Base-Base interactions energy: -216.741 where: short stacking energy: -102.859 Base-Backbone interact. energy: 0.548 local terms energy: -112.072071 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.014 (S_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: 226 Temperature: 1.350000 Total energy: -285.569204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.569204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.770450 (E_RNA) where: Base-Base interactions energy: -191.772 where: short stacking energy: -79.779 Base-Backbone interact. energy: -1.226 local terms energy: -92.773280 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -12.270 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -499.991082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.991082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.999427 (E_RNA) where: Base-Base interactions energy: -344.311 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.174 local terms energy: -155.514032 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.008 (S_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: 227 Temperature: 0.950000 Total energy: -483.471274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.471274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.495168 (E_RNA) where: Base-Base interactions energy: -329.762 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.160 local terms energy: -153.572445 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.024 (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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -469.750118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.750118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.808684 (E_RNA) where: Base-Base interactions energy: -324.731 where: short stacking energy: -143.489 Base-Backbone interact. energy: 0.029 local terms energy: -145.106191 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.059 (S_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: 227 Temperature: 1.050000 Total energy: -459.197720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.197720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.299617 (E_RNA) where: Base-Base interactions energy: -321.462 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.182 local terms energy: -137.655851 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.102 (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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -448.782246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.782246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.856318 (E_RNA) where: Base-Base interactions energy: -312.728 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.001 local terms energy: -136.127291 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.074 (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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -398.357337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.357337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.466713 (E_RNA) where: Base-Base interactions energy: -265.485 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.097 local terms energy: -132.884470 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. 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: -353.171192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.171192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.382920 (E_RNA) where: Base-Base interactions energy: -233.391 where: short stacking energy: -109.211 Base-Backbone interact. energy: -0.278 local terms energy: -119.713748 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -327.590272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.590272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.942667 (E_RNA) where: Base-Base interactions energy: -221.302 where: short stacking energy: -97.077 Base-Backbone interact. energy: 2.132 local terms energy: -108.772524 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -26.715 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -288.705808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.705808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.750244 (E_RNA) where: Base-Base interactions energy: -186.846 where: short stacking energy: -88.073 Base-Backbone interact. energy: -0.040 local terms energy: -101.863801 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.044 (S_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: 227 Temperature: 1.350000 Total energy: -300.452339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.452339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.523200 (E_RNA) where: Base-Base interactions energy: -195.428 where: short stacking energy: -86.661 Base-Backbone interact. energy: -0.149 local terms energy: -104.946544 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -494.643463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.643463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.648932 (E_RNA) where: Base-Base interactions energy: -338.223 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.135 local terms energy: -156.290747 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.005 (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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -479.066482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.066482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.077142 (E_RNA) where: Base-Base interactions energy: -331.405 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.700 local terms energy: -146.971476 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.011 (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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -471.532379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.532379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.667430 (E_RNA) where: Base-Base interactions energy: -319.637 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.562 local terms energy: -151.468043 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.135 (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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -475.630555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.630555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.754139 (E_RNA) where: Base-Base interactions energy: -334.559 where: short stacking energy: -143.947 Base-Backbone interact. energy: -0.105 local terms energy: -141.090015 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.124 (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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -417.579769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.579769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.636749 (E_RNA) where: Base-Base interactions energy: -289.683 where: short stacking energy: -128.827 Base-Backbone interact. energy: -0.649 local terms energy: -127.304474 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -33.808 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -453.345815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.345815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.474796 (E_RNA) where: Base-Base interactions energy: -311.921 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.056 local terms energy: -141.498018 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.129 (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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -345.660409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.660409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.782754 (E_RNA) where: Base-Base interactions energy: -224.343 where: short stacking energy: -110.901 Base-Backbone interact. energy: -0.160 local terms energy: -121.279846 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.122 (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: 228 Temperature: 1.250000 Total energy: -343.856992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.856992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.938357 (E_RNA) where: Base-Base interactions energy: -232.188 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.406 local terms energy: -111.345132 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.081 (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: 228 Temperature: 1.300000 Total energy: -315.677391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.677391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.694372 (E_RNA) where: Base-Base interactions energy: -202.833 where: short stacking energy: -89.041 Base-Backbone interact. energy: 0.322 local terms energy: -113.183760 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.017 (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: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -307.984934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.984934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.134507 (E_RNA) where: Base-Base interactions energy: -195.366 where: short stacking energy: -86.912 Base-Backbone interact. energy: -1.167 local terms energy: -111.601550 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -474.394509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.394509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.471473 (E_RNA) where: Base-Base interactions energy: -330.691 where: short stacking energy: -144.846 Base-Backbone interact. energy: -0.116 local terms energy: -143.664525 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -479.735884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.735884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.829251 (E_RNA) where: Base-Base interactions energy: -327.529 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.256 local terms energy: -152.045074 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.093 (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: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -471.758993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.758993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.956918 (E_RNA) where: Base-Base interactions energy: -326.733 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.977 local terms energy: -144.246182 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.198 (S_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: -478.390194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.390194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.629128 (E_RNA) where: Base-Base interactions energy: -319.918 where: short stacking energy: -149.804 Base-Backbone interact. energy: 0.142 local terms energy: -158.853801 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -44.400 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -407.877907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.877907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.886421 (E_RNA) where: Base-Base interactions energy: -281.895 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.295 local terms energy: -125.696658 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.009 (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: 229 Temperature: 1.150000 Total energy: -436.164444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.164444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.264535 (E_RNA) where: Base-Base interactions energy: -302.888 where: short stacking energy: -140.946 Base-Backbone interact. energy: -0.033 local terms energy: -133.343578 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -41.669 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -315.005130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.005130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.088107 (E_RNA) where: Base-Base interactions energy: -199.929 where: short stacking energy: -96.851 Base-Backbone interact. energy: 0.358 local terms energy: -115.517133 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -325.407700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.407700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.811992 (E_RNA) where: Base-Base interactions energy: -213.665 where: short stacking energy: -101.308 Base-Backbone interact. energy: 1.382 local terms energy: -113.529763 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -290.820797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.820797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.899075 (E_RNA) where: Base-Base interactions energy: -187.672 where: short stacking energy: -78.482 Base-Backbone interact. energy: -0.331 local terms energy: -102.895674 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.078 (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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -303.211784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.211784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.663406 (E_RNA) where: Base-Base interactions energy: -201.402 where: short stacking energy: -100.936 Base-Backbone interact. energy: -0.024 local terms energy: -102.237110 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. 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: -483.222068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.222068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.229721 (E_RNA) where: Base-Base interactions energy: -330.358 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.194 local terms energy: -152.678302 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -478.462897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.462897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.462897 (E_RNA) where: Base-Base interactions energy: -322.257 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.387 local terms energy: -155.818865 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -475.558803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.558803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.558803 (E_RNA) where: Base-Base interactions energy: -331.774 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.171 local terms energy: -143.613148 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -465.274852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.274852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.438636 (E_RNA) where: Base-Base interactions energy: -321.398 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.404 local terms energy: -143.636789 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.164 (S_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: 230 Temperature: 1.100000 Total energy: -415.416516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.416516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.601881 (E_RNA) where: Base-Base interactions energy: -279.653 where: short stacking energy: -129.569 Base-Backbone interact. energy: -0.039 local terms energy: -135.910626 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.185 (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: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -431.364143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.364143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.451574 (E_RNA) where: Base-Base interactions energy: -293.874 where: short stacking energy: -125.802 Base-Backbone interact. energy: -0.007 local terms energy: -137.570989 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.087 (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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -325.960837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.960837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.978529 (E_RNA) where: Base-Base interactions energy: -218.867 where: short stacking energy: -100.432 Base-Backbone interact. energy: -1.116 local terms energy: -105.996071 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -324.065646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.065646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.229666 (E_RNA) where: Base-Base interactions energy: -206.218 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.236 local terms energy: -117.775637 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -341.659725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.659725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.879498 (E_RNA) where: Base-Base interactions energy: -229.720 where: short stacking energy: -104.273 Base-Backbone interact. energy: 3.384 local terms energy: -115.543340 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -272.932443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.932443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.932443 (E_RNA) where: Base-Base interactions energy: -173.631 where: short stacking energy: -75.966 Base-Backbone interact. energy: 1.325 local terms energy: -100.626523 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -12.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -491.334129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.334129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.408590 (E_RNA) where: Base-Base interactions energy: -330.920 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.255 local terms energy: -160.233703 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.074 (S_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: -487.760574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.760574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.906597 (E_RNA) where: Base-Base interactions energy: -338.425 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.243 local terms energy: -149.238692 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -480.121088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.121088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.121088 (E_RNA) where: Base-Base interactions energy: -323.143 where: short stacking energy: -148.702 Base-Backbone interact. energy: -0.027 local terms energy: -156.951336 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -462.827184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.827184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.928465 (E_RNA) where: Base-Base interactions energy: -322.645 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.582 local terms energy: -139.702151 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.101 (S_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: 231 Temperature: 1.100000 Total energy: -404.577585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.577585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.585751 (E_RNA) where: Base-Base interactions energy: -286.824 where: short stacking energy: -122.702 Base-Backbone interact. energy: 0.145 local terms energy: -117.906513 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.008 (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: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -442.564538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.564538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.711677 (E_RNA) where: Base-Base interactions energy: -297.646 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.430 local terms energy: -144.636049 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -312.264657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.264657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.362137 (E_RNA) where: Base-Base interactions energy: -209.591 where: short stacking energy: -97.101 Base-Backbone interact. energy: -1.107 local terms energy: -101.664347 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -22.939 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -357.017209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.017209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.094885 (E_RNA) where: Base-Base interactions energy: -245.552 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.189 local terms energy: -111.353656 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.078 (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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -322.410933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.410933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.442322 (E_RNA) where: Base-Base interactions energy: -209.465 where: short stacking energy: -87.615 Base-Backbone interact. energy: -0.966 local terms energy: -112.011149 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -274.526712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.526712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.596045 (E_RNA) where: Base-Base interactions energy: -164.796 where: short stacking energy: -69.440 Base-Backbone interact. energy: -1.932 local terms energy: -107.867600 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -8.696 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: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -488.053019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.053019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.089284 (E_RNA) where: Base-Base interactions energy: -334.575 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.004 local terms energy: -153.510696 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.036 (S_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: 232 Temperature: 0.950000 Total energy: -491.041914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.041914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.054964 (E_RNA) where: Base-Base interactions energy: -331.726 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.008 local terms energy: -159.320604 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.013 (S_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: 232 Temperature: 1.000000 Total energy: -468.756665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.756665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.781080 (E_RNA) where: Base-Base interactions energy: -321.359 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.522 local terms energy: -146.900239 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.024 (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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -468.475920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.475920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.675676 (E_RNA) where: Base-Base interactions energy: -316.292 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.003 local terms energy: -152.380610 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.200 (S_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: 232 Temperature: 1.100000 Total energy: -460.005168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.005168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.224392 (E_RNA) where: Base-Base interactions energy: -319.208 where: short stacking energy: -134.498 Base-Backbone interact. energy: -0.016 local terms energy: -141.000894 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.219 (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: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -411.230621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.230621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.557342 (E_RNA) where: Base-Base interactions energy: -279.974 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.143 local terms energy: -131.440515 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -407.855918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.855918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.947867 (E_RNA) where: Base-Base interactions energy: -276.591 where: short stacking energy: -122.975 Base-Backbone interact. energy: -0.168 local terms energy: -131.189012 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -326.261136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.261136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.424906 (E_RNA) where: Base-Base interactions energy: -223.359 where: short stacking energy: -104.181 Base-Backbone interact. energy: -1.044 local terms energy: -102.021911 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.164 (S_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: 232 Temperature: 1.300000 Total energy: -322.614876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.614876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.745812 (E_RNA) where: Base-Base interactions energy: -209.417 where: short stacking energy: -103.079 Base-Backbone interact. energy: -0.239 local terms energy: -113.090026 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -271.952772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.952772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.010931 (E_RNA) where: Base-Base interactions energy: -175.825 where: short stacking energy: -74.461 Base-Backbone interact. energy: -0.242 local terms energy: -95.943905 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.058 (S_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: 233 Temperature: 0.900000 Total energy: -493.244002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.244002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.265552 (E_RNA) where: Base-Base interactions energy: -338.458 where: short stacking energy: -153.087 Base-Backbone interact. energy: -1.130 local terms energy: -153.678241 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.022 (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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -479.658341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.658341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.696235 (E_RNA) where: Base-Base interactions energy: -327.292 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.217 local terms energy: -152.187895 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -477.030627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.030627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.079638 (E_RNA) where: Base-Base interactions energy: -322.663 where: short stacking energy: -144.456 Base-Backbone interact. energy: 0.267 local terms energy: -154.683485 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -466.693627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.693627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.744214 (E_RNA) where: Base-Base interactions energy: -318.879 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.414 local terms energy: -147.450917 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.051 (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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -459.285894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.285894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.347965 (E_RNA) where: Base-Base interactions energy: -318.999 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.078 local terms energy: -140.270403 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -403.096373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.096373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.135739 (E_RNA) where: Base-Base interactions energy: -276.009 where: short stacking energy: -132.590 Base-Backbone interact. energy: -0.194 local terms energy: -126.932967 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.039 (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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -346.412374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.412374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.787351 (E_RNA) where: Base-Base interactions energy: -227.223 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.229 local terms energy: -119.335093 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.375 (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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -342.232972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.232972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.412504 (E_RNA) where: Base-Base interactions energy: -232.231 where: short stacking energy: -100.970 Base-Backbone interact. energy: 0.867 local terms energy: -111.049033 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.180 (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: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -360.133949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.133949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.133949 (E_RNA) where: Base-Base interactions energy: -243.403 where: short stacking energy: -108.426 Base-Backbone interact. energy: 0.132 local terms energy: -116.862384 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -280.817382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.817382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.947700 (E_RNA) where: Base-Base interactions energy: -173.796 where: short stacking energy: -74.197 Base-Backbone interact. energy: -0.532 local terms energy: -106.620465 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.130 (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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -483.413429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.413429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.432751 (E_RNA) where: Base-Base interactions energy: -327.827 where: short stacking energy: -147.156 Base-Backbone interact. energy: -0.090 local terms energy: -155.516086 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.019 (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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -485.917779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.917779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096697 (E_RNA) where: Base-Base interactions energy: -326.065 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.012 local terms energy: -160.019343 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -477.983121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.983121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.013456 (E_RNA) where: Base-Base interactions energy: -329.019 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.014 local terms energy: -148.979973 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -458.757552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.757552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.820505 (E_RNA) where: Base-Base interactions energy: -322.755 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.992 local terms energy: -135.073170 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.063 (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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -466.666345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.666345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.787504 (E_RNA) where: Base-Base interactions energy: -326.431 where: short stacking energy: -148.272 Base-Backbone interact. energy: -0.059 local terms energy: -140.297605 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -405.268071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.268071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.433138 (E_RNA) where: Base-Base interactions energy: -271.574 where: short stacking energy: -124.266 Base-Backbone interact. energy: 1.378 local terms energy: -135.238011 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.165 (S_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: 234 Temperature: 1.200000 Total energy: -362.071503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.071503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.469378 (E_RNA) where: Base-Base interactions energy: -245.627 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.815 local terms energy: -116.027812 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -335.758481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.758481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.892618 (E_RNA) where: Base-Base interactions energy: -237.403 where: short stacking energy: -106.819 Base-Backbone interact. energy: -1.056 local terms energy: -97.434217 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.134 (S_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: 234 Temperature: 1.300000 Total energy: -292.113379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.113379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.622298 (E_RNA) where: Base-Base interactions energy: -187.809 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.322 local terms energy: -104.492046 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.509 (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: 234 Temperature: 1.350000 Total energy: -281.220038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.220038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.268794 (E_RNA) where: Base-Base interactions energy: -189.820 where: short stacking energy: -74.188 Base-Backbone interact. energy: 0.576 local terms energy: -92.025674 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 0.049 (S_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: 235 Temperature: 0.900000 Total energy: -496.308849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.308849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.445740 (E_RNA) where: Base-Base interactions energy: -342.942 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.235 local terms energy: -153.268832 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.137 (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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -481.231999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.231999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.231999 (E_RNA) where: Base-Base interactions energy: -324.781 where: short stacking energy: -149.959 Base-Backbone interact. energy: -0.253 local terms energy: -156.198212 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -475.606713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.606713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.721785 (E_RNA) where: Base-Base interactions energy: -323.794 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.092 local terms energy: -151.835671 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.115 (S_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: 235 Temperature: 1.050000 Total energy: -461.087142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.087142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.159543 (E_RNA) where: Base-Base interactions energy: -326.875 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.014 local terms energy: -134.270697 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.072 (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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -444.069289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.069289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.235482 (E_RNA) where: Base-Base interactions energy: -306.897 where: short stacking energy: -141.554 Base-Backbone interact. energy: -0.217 local terms energy: -137.122176 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -405.646391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.646391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.708557 (E_RNA) where: Base-Base interactions energy: -290.996 where: short stacking energy: -118.784 Base-Backbone interact. energy: -0.134 local terms energy: -114.577940 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.062 (S_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: 235 Temperature: 1.200000 Total energy: -410.241726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.241726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.547519 (E_RNA) where: Base-Base interactions energy: -278.279 where: short stacking energy: -110.266 Base-Backbone interact. energy: -0.615 local terms energy: -131.653152 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -317.760682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.760682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.880507 (E_RNA) where: Base-Base interactions energy: -206.751 where: short stacking energy: -97.051 Base-Backbone interact. energy: 0.171 local terms energy: -111.300846 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.120 (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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -324.949638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.949638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.001357 (E_RNA) where: Base-Base interactions energy: -228.715 where: short stacking energy: -107.566 Base-Backbone interact. energy: 1.321 local terms energy: -97.607181 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -290.352213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.352213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.504221 (E_RNA) where: Base-Base interactions energy: -184.586 where: short stacking energy: -83.220 Base-Backbone interact. energy: -0.266 local terms energy: -105.652116 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.152 (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: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -497.204419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.204419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.259709 (E_RNA) where: Base-Base interactions energy: -341.368 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.125 local terms energy: -155.766356 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.055 (S_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: -486.493844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.493844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.652196 (E_RNA) where: Base-Base interactions energy: -338.797 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.288 local terms energy: -147.567015 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.158 (S_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: 236 Temperature: 1.000000 Total energy: -477.811192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.811192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.868084 (E_RNA) where: Base-Base interactions energy: -325.368 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.441 local terms energy: -152.058963 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -44.663 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: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -459.368147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.368147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.471112 (E_RNA) where: Base-Base interactions energy: -315.387 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.637 local terms energy: -143.447003 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -460.249203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.249203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.399928 (E_RNA) where: Base-Base interactions energy: -320.796 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.242 local terms energy: -139.361690 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.151 (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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -403.732223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.732223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.732223 (E_RNA) where: Base-Base interactions energy: -276.120 where: short stacking energy: -117.767 Base-Backbone interact. energy: -0.154 local terms energy: -127.458361 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -380.883122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.883122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.025607 (E_RNA) where: Base-Base interactions energy: -261.144 where: short stacking energy: -112.254 Base-Backbone interact. energy: -1.282 local terms energy: -118.599774 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -325.830168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.830168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.888583 (E_RNA) where: Base-Base interactions energy: -220.597 where: short stacking energy: -93.897 Base-Backbone interact. energy: -0.082 local terms energy: -105.210279 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.058 (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: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -304.378883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.378883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.635634 (E_RNA) where: Base-Base interactions energy: -195.848 where: short stacking energy: -97.543 Base-Backbone interact. energy: -0.292 local terms energy: -108.495821 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -281.513657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.513657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.587926 (E_RNA) where: Base-Base interactions energy: -176.929 where: short stacking energy: -80.020 Base-Backbone interact. energy: -0.415 local terms energy: -104.244286 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.074 (S_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: 237 Temperature: 0.900000 Total energy: -494.638668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.638668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.687182 (E_RNA) where: Base-Base interactions energy: -336.191 where: short stacking energy: -149.866 Base-Backbone interact. energy: 0.121 local terms energy: -158.617129 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.049 (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: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -489.780945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.780945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.844481 (E_RNA) where: Base-Base interactions energy: -333.016 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.044 local terms energy: -156.784690 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.064 (S_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: 237 Temperature: 1.000000 Total energy: -473.944964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.944964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.950611 (E_RNA) where: Base-Base interactions energy: -325.062 where: short stacking energy: -151.819 Base-Backbone interact. energy: -1.231 local terms energy: -147.657880 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.006 (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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -473.338746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.338746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.366518 (E_RNA) where: Base-Base interactions energy: -325.661 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.008 local terms energy: -147.697886 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -427.518441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.518441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.675237 (E_RNA) where: Base-Base interactions energy: -288.021 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.004 local terms energy: -139.650047 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.157 (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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -399.910329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.910329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.955312 (E_RNA) where: Base-Base interactions energy: -264.615 where: short stacking energy: -128.089 Base-Backbone interact. energy: -0.019 local terms energy: -135.321194 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -355.107419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.107419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.128450 (E_RNA) where: Base-Base interactions energy: -237.519 where: short stacking energy: -110.946 Base-Backbone interact. energy: 0.540 local terms energy: -118.149628 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -304.254363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.254363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.262632 (E_RNA) where: Base-Base interactions energy: -197.506 where: short stacking energy: -88.547 Base-Backbone interact. energy: -0.974 local terms energy: -105.782637 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.008 (S_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: 237 Temperature: 1.300000 Total energy: -287.679629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.679629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.070359 (E_RNA) where: Base-Base interactions energy: -193.947 where: short stacking energy: -96.049 Base-Backbone interact. energy: 0.205 local terms energy: -94.328101 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.391 (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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -303.140753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.140753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.255075 (E_RNA) where: Base-Base interactions energy: -203.242 where: short stacking energy: -90.835 Base-Backbone interact. energy: -0.592 local terms energy: -99.421135 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.114 (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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -495.086952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.086952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.263613 (E_RNA) where: Base-Base interactions energy: -341.918 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.050 local terms energy: -153.295813 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -46.666 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: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -486.531227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.531227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.621201 (E_RNA) where: Base-Base interactions energy: -333.979 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.060 local terms energy: -152.582486 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.090 (S_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: 238 Temperature: 1.000000 Total energy: -471.774270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.774270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.774270 (E_RNA) where: Base-Base interactions energy: -326.202 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.011 local terms energy: -145.560996 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -469.535724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.535724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.684560 (E_RNA) where: Base-Base interactions energy: -326.697 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.011 local terms energy: -142.975607 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -413.861937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.861937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.925354 (E_RNA) where: Base-Base interactions energy: -280.351 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.413 local terms energy: -133.161640 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.063 (S_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: 238 Temperature: 1.150000 Total energy: -415.885279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.885279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.918006 (E_RNA) where: Base-Base interactions energy: -285.762 where: short stacking energy: -138.592 Base-Backbone interact. energy: 0.314 local terms energy: -130.470363 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.033 (S_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: 238 Temperature: 1.200000 Total energy: -355.833633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.833633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.958527 (E_RNA) where: Base-Base interactions energy: -231.125 where: short stacking energy: -111.676 Base-Backbone interact. energy: -1.086 local terms energy: -123.747729 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -304.218197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.218197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.412374 (E_RNA) where: Base-Base interactions energy: -202.162 where: short stacking energy: -95.799 Base-Backbone interact. energy: -0.720 local terms energy: -101.530120 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -24.354 Dist. restrs. and SS energy: 0.194 (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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -316.285021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.285021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.455376 (E_RNA) where: Base-Base interactions energy: -219.850 where: short stacking energy: -87.310 Base-Backbone interact. energy: -0.058 local terms energy: -96.547793 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.170 (S_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: 238 Temperature: 1.350000 Total energy: -284.768980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.768980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.853480 (E_RNA) where: Base-Base interactions energy: -187.054 where: short stacking energy: -80.349 Base-Backbone interact. energy: -0.061 local terms energy: -97.738736 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.085 (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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -493.439194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.439194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.439194 (E_RNA) where: Base-Base interactions energy: -339.677 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.030 local terms energy: -153.731656 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -480.648468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.648468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.658690 (E_RNA) where: Base-Base interactions energy: -332.258 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.027 local terms energy: -148.373706 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.010 (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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -479.269899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.269899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.328625 (E_RNA) where: Base-Base interactions energy: -336.526 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.041 local terms energy: -142.761672 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -406.305937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.305937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.319134 (E_RNA) where: Base-Base interactions energy: -282.239 where: short stacking energy: -124.284 Base-Backbone interact. energy: -0.040 local terms energy: -124.040442 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -453.944118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.944118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.969330 (E_RNA) where: Base-Base interactions energy: -313.937 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.092 local terms energy: -139.940563 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 0.025 (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: 239 Temperature: 1.150000 Total energy: -423.571331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.571331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.615877 (E_RNA) where: Base-Base interactions energy: -295.240 where: short stacking energy: -134.527 Base-Backbone interact. energy: -0.073 local terms energy: -128.302673 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.045 (S_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: -337.883990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.883990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.942220 (E_RNA) where: Base-Base interactions energy: -221.735 where: short stacking energy: -101.832 Base-Backbone interact. energy: -0.152 local terms energy: -116.054484 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.058 (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: 239 Temperature: 1.250000 Total energy: -324.509864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.509864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.606632 (E_RNA) where: Base-Base interactions energy: -214.272 where: short stacking energy: -96.961 Base-Backbone interact. energy: -0.084 local terms energy: -110.251055 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -26.058 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -295.096062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.096062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.153974 (E_RNA) where: Base-Base interactions energy: -195.977 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.071 local terms energy: -99.105724 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.058 (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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -278.653064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.653064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.730655 (E_RNA) where: Base-Base interactions energy: -175.790 where: short stacking energy: -78.401 Base-Backbone interact. energy: -0.396 local terms energy: -102.544847 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.078 (S_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: 240 Temperature: 0.900000 Total energy: -491.133810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.133810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.237828 (E_RNA) where: Base-Base interactions energy: -331.725 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.216 local terms energy: -159.296147 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.104 (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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -485.738637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.738637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.746477 (E_RNA) where: Base-Base interactions energy: -328.326 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.239 local terms energy: -157.181280 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.008 (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: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -476.748662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.748662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.758676 (E_RNA) where: Base-Base interactions energy: -327.671 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.010 local terms energy: -149.078032 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -422.656055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.656055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.752643 (E_RNA) where: Base-Base interactions energy: -289.821 where: short stacking energy: -128.914 Base-Backbone interact. energy: -0.271 local terms energy: -132.659908 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -33.166 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -473.397062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.397062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.397062 (E_RNA) where: Base-Base interactions energy: -320.023 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.289 local terms energy: -153.085019 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -417.204298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.204298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.215913 (E_RNA) where: Base-Base interactions energy: -277.991 where: short stacking energy: -131.931 Base-Backbone interact. energy: -0.034 local terms energy: -139.191706 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -340.563132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.563132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.754967 (E_RNA) where: Base-Base interactions energy: -222.858 where: short stacking energy: -109.353 Base-Backbone interact. energy: 0.804 local terms energy: -118.701127 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -23.833 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: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -312.903190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.903190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.913629 (E_RNA) where: Base-Base interactions energy: -208.400 where: short stacking energy: -93.359 Base-Backbone interact. energy: 0.634 local terms energy: -105.147751 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -275.189878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.189878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.209740 (E_RNA) where: Base-Base interactions energy: -178.644 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.495 local terms energy: -96.071415 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.020 (S_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: 240 Temperature: 1.350000 Total energy: -288.662600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.662600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.691674 (E_RNA) where: Base-Base interactions energy: -181.447 where: short stacking energy: -82.089 Base-Backbone interact. energy: -0.148 local terms energy: -107.096183 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.029 (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: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -491.047461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.047461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.054888 (E_RNA) where: Base-Base interactions energy: -342.722 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.010 local terms energy: -148.322899 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.007 (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: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -483.053639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.053639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.078495 (E_RNA) where: Base-Base interactions energy: -338.044 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.015 local terms energy: -145.018994 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.025 (S_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: -476.372081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.372081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.497318 (E_RNA) where: Base-Base interactions energy: -335.187 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.576 local terms energy: -140.733959 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. 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: -456.848070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.848070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.861026 (E_RNA) where: Base-Base interactions energy: -309.431 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.580 local terms energy: -146.850132 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -428.219958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.219958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.271258 (E_RNA) where: Base-Base interactions energy: -284.835 where: short stacking energy: -134.315 Base-Backbone interact. energy: -0.873 local terms energy: -142.563411 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.051 (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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -451.629550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.629550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.726262 (E_RNA) where: Base-Base interactions energy: -310.196 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.034 local terms energy: -141.495755 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -46.297 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: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -309.852090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.852090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.864819 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -93.033 Base-Backbone interact. energy: -1.598 local terms energy: -108.142357 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.013 (S_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: -327.978743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.978743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.992017 (E_RNA) where: Base-Base interactions energy: -211.252 where: short stacking energy: -98.584 Base-Backbone interact. energy: 0.855 local terms energy: -117.595709 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.013 (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: 241 Temperature: 1.300000 Total energy: -277.694860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.694860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.741173 (E_RNA) where: Base-Base interactions energy: -172.844 where: short stacking energy: -71.614 Base-Backbone interact. energy: 0.798 local terms energy: -105.695869 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.046 (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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -276.910569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.910569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.975297 (E_RNA) where: Base-Base interactions energy: -182.174 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.216 local terms energy: -94.584720 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -19.641 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: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -493.804134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.804134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.844821 (E_RNA) where: Base-Base interactions energy: -340.339 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.124 local terms energy: -153.381851 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.041 (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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -479.665107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.665107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.674517 (E_RNA) where: Base-Base interactions energy: -334.443 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.052 local terms energy: -145.178737 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.009 (S_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: -475.396798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.396798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.396798 (E_RNA) where: Base-Base interactions energy: -322.700 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.036 local terms energy: -152.661591 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -456.257464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.257464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.383641 (E_RNA) where: Base-Base interactions energy: -308.698 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.031 local terms energy: -147.654722 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -458.121927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.121927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.284493 (E_RNA) where: Base-Base interactions energy: -326.739 where: short stacking energy: -146.387 Base-Backbone interact. energy: 0.630 local terms energy: -132.175484 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -411.402848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.402848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.426289 (E_RNA) where: Base-Base interactions energy: -281.955 where: short stacking energy: -129.856 Base-Backbone interact. energy: -0.361 local terms energy: -129.111176 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.023 (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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -343.602447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.602447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.863847 (E_RNA) where: Base-Base interactions energy: -230.212 where: short stacking energy: -106.748 Base-Backbone interact. energy: 1.117 local terms energy: -114.768437 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.261 (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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -287.306701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.306701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.515207 (E_RNA) where: Base-Base interactions energy: -198.612 where: short stacking energy: -91.694 Base-Backbone interact. energy: 1.006 local terms energy: -89.908489 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.209 (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: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -295.157692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.157692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.178259 (E_RNA) where: Base-Base interactions energy: -191.335 where: short stacking energy: -85.434 Base-Backbone interact. energy: -0.034 local terms energy: -103.808421 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -288.222126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.222126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.305591 (E_RNA) where: Base-Base interactions energy: -191.896 where: short stacking energy: -78.387 Base-Backbone interact. energy: -0.352 local terms energy: -96.057930 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.083 (S_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: 243 Temperature: 0.900000 Total energy: -493.655573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.655573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.671408 (E_RNA) where: Base-Base interactions energy: -345.442 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.421 local terms energy: -147.809150 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.016 (S_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: 243 Temperature: 0.950000 Total energy: -472.981591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.981591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.981591 (E_RNA) where: Base-Base interactions energy: -329.774 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.129 local terms energy: -143.078765 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -481.368277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.368277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.383342 (E_RNA) where: Base-Base interactions energy: -327.099 where: short stacking energy: -148.077 Base-Backbone interact. energy: -0.049 local terms energy: -154.235245 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.015 (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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -461.014281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.014281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.046521 (E_RNA) where: Base-Base interactions energy: -319.915 where: short stacking energy: -147.301 Base-Backbone interact. energy: -0.123 local terms energy: -141.008453 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: -459.041950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.041950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.061680 (E_RNA) where: Base-Base interactions energy: -315.573 where: short stacking energy: -133.953 Base-Backbone interact. energy: -0.108 local terms energy: -143.380640 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.020 (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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -381.439356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.439356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.475964 (E_RNA) where: Base-Base interactions energy: -257.200 where: short stacking energy: -112.387 Base-Backbone interact. energy: 0.025 local terms energy: -124.301442 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.037 (S_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: 243 Temperature: 1.200000 Total energy: -426.962569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.962569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.059750 (E_RNA) where: Base-Base interactions energy: -292.301 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.216 local terms energy: -134.542786 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -41.526 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -300.678511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.678511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.689235 (E_RNA) where: Base-Base interactions energy: -187.812 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.720 local terms energy: -112.157658 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.011 (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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -292.259001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.259001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.434946 (E_RNA) where: Base-Base interactions energy: -182.503 where: short stacking energy: -89.019 Base-Backbone interact. energy: -0.143 local terms energy: -109.789111 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -271.417648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.417648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.556666 (E_RNA) where: Base-Base interactions energy: -187.617 where: short stacking energy: -73.136 Base-Backbone interact. energy: -1.085 local terms energy: -82.854722 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.139 (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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -490.818124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.818124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.989990 (E_RNA) where: Base-Base interactions energy: -335.258 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.858 local terms energy: -154.873383 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.172 (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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -475.403696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.403696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.469753 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.645 local terms energy: -152.316158 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.066 (S_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: 244 Temperature: 1.000000 Total energy: -484.812563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.812563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.936300 (E_RNA) where: Base-Base interactions energy: -332.644 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.020 local terms energy: -152.272015 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -464.626948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.626948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.675595 (E_RNA) where: Base-Base interactions energy: -317.368 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.024 local terms energy: -147.283625 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -432.797582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.797582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.959944 (E_RNA) where: Base-Base interactions energy: -301.178 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.078 local terms energy: -131.703551 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.162 (S_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: 244 Temperature: 1.150000 Total energy: -340.721379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.721379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.855323 (E_RNA) where: Base-Base interactions energy: -224.647 where: short stacking energy: -106.341 Base-Backbone interact. energy: 0.817 local terms energy: -117.025406 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.134 (S_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: 244 Temperature: 1.200000 Total energy: -385.783804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.783804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.785371 (E_RNA) where: Base-Base interactions energy: -275.035 where: short stacking energy: -121.300 Base-Backbone interact. energy: -0.195 local terms energy: -110.555325 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. 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: -300.161779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.161779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.301079 (E_RNA) where: Base-Base interactions energy: -202.158 where: short stacking energy: -95.999 Base-Backbone interact. energy: 0.203 local terms energy: -98.345581 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.139 (S_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: -286.618248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.618248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.652741 (E_RNA) where: Base-Base interactions energy: -188.564 where: short stacking energy: -79.428 Base-Backbone interact. energy: -0.833 local terms energy: -97.256385 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -284.738606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.738606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.852125 (E_RNA) where: Base-Base interactions energy: -188.927 where: short stacking energy: -80.148 Base-Backbone interact. energy: 1.423 local terms energy: -97.348125 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.114 (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: 245 Temperature: 0.900000 Total energy: -494.091926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.091926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091926 (E_RNA) where: Base-Base interactions energy: -338.739 where: short stacking energy: -152.063 Base-Backbone interact. energy: -1.004 local terms energy: -154.348856 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -481.881382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.881382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.914681 (E_RNA) where: Base-Base interactions energy: -326.993 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.142 local terms energy: -154.780092 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.033 (S_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: 245 Temperature: 1.000000 Total energy: -473.136305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.136305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.434658 (E_RNA) where: Base-Base interactions energy: -327.237 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.514 local terms energy: -145.683610 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.298 (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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -464.290679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.290679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.392531 (E_RNA) where: Base-Base interactions energy: -317.442 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.018 local terms energy: -146.932327 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.102 (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: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -450.907136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.907136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.939208 (E_RNA) where: Base-Base interactions energy: -306.725 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.204 local terms energy: -144.010346 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.032 (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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -418.310208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.310208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.315767 (E_RNA) where: Base-Base interactions energy: -280.923 where: short stacking energy: -139.009 Base-Backbone interact. energy: -0.619 local terms energy: -136.774168 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 0.006 (S_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: -325.085414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.085414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.133190 (E_RNA) where: Base-Base interactions energy: -214.785 where: short stacking energy: -103.897 Base-Backbone interact. energy: 1.074 local terms energy: -111.421513 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -295.302121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.302121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.457167 (E_RNA) where: Base-Base interactions energy: -183.657 where: short stacking energy: -88.194 Base-Backbone interact. energy: -1.158 local terms energy: -110.641785 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.155 (S_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: 245 Temperature: 1.300000 Total energy: -323.818639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.818639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.107436 (E_RNA) where: Base-Base interactions energy: -208.700 where: short stacking energy: -100.982 Base-Backbone interact. energy: -0.049 local terms energy: -115.358516 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -26.828 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -307.390623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.390623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.390623 (E_RNA) where: Base-Base interactions energy: -209.438 where: short stacking energy: -90.033 Base-Backbone interact. energy: -0.444 local terms energy: -97.508523 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -490.924364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.924364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.959191 (E_RNA) where: Base-Base interactions energy: -337.802 where: short stacking energy: -157.833 Base-Backbone interact. energy: 0.086 local terms energy: -153.243134 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.035 (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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -484.451147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.451147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.635523 (E_RNA) where: Base-Base interactions energy: -334.044 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.171 local terms energy: -150.419814 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -476.218885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.218885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.219011 (E_RNA) where: Base-Base interactions energy: -325.602 where: short stacking energy: -152.260 Base-Backbone interact. energy: -1.004 local terms energy: -149.613541 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -471.672479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.672479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.712618 (E_RNA) where: Base-Base interactions energy: -324.804 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.079 local terms energy: -146.830035 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.040 (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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -458.757874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.757874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.772481 (E_RNA) where: Base-Base interactions energy: -316.303 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.741 local terms energy: -141.728558 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -422.620738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.620738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.675710 (E_RNA) where: Base-Base interactions energy: -290.749 where: short stacking energy: -135.713 Base-Backbone interact. energy: 0.049 local terms energy: -131.975568 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.055 (S_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: 246 Temperature: 1.200000 Total energy: -301.338908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.338908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.349830 (E_RNA) where: Base-Base interactions energy: -189.057 where: short stacking energy: -96.869 Base-Backbone interact. energy: -0.210 local terms energy: -112.082414 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -298.150608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.150608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.419162 (E_RNA) where: Base-Base interactions energy: -195.682 where: short stacking energy: -93.465 Base-Backbone interact. energy: 0.146 local terms energy: -102.882407 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.269 (S_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: 246 Temperature: 1.300000 Total energy: -358.842281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.842281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.870654 (E_RNA) where: Base-Base interactions energy: -229.778 where: short stacking energy: -104.880 Base-Backbone interact. energy: -1.063 local terms energy: -128.029219 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -355.580688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.580688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.715745 (E_RNA) where: Base-Base interactions energy: -239.108 where: short stacking energy: -105.680 Base-Backbone interact. energy: -0.090 local terms energy: -116.518002 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.135 (S_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: 247 Temperature: 0.900000 Total energy: -490.466004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.466004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.841934 (E_RNA) where: Base-Base interactions energy: -336.719 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.005 local terms energy: -154.118809 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -45.651 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -495.316855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.316855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.336438 (E_RNA) where: Base-Base interactions energy: -334.541 where: short stacking energy: -149.441 Base-Backbone interact. energy: -1.211 local terms energy: -159.584065 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.020 (S_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: -472.554539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.554539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.556013 (E_RNA) where: Base-Base interactions energy: -324.946 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.028 local terms energy: -147.582263 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.001 (S_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: 247 Temperature: 1.050000 Total energy: -465.747019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.747019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.076652 (E_RNA) where: Base-Base interactions energy: -325.377 where: short stacking energy: -153.401 Base-Backbone interact. energy: 0.352 local terms energy: -141.051700 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.330 (S_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: 247 Temperature: 1.100000 Total energy: -458.489268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.489268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.619556 (E_RNA) where: Base-Base interactions energy: -312.098 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.262 local terms energy: -146.260023 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -422.105361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.105361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.267872 (E_RNA) where: Base-Base interactions energy: -277.798 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.014 local terms energy: -144.456099 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.163 (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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -303.995300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.995300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.044879 (E_RNA) where: Base-Base interactions energy: -187.212 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.318 local terms energy: -116.515362 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -329.340925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.340925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.417447 (E_RNA) where: Base-Base interactions energy: -224.054 where: short stacking energy: -103.352 Base-Backbone interact. energy: 0.647 local terms energy: -106.010502 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.077 (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: 247 Temperature: 1.300000 Total energy: -310.804434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.804434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.193737 (E_RNA) where: Base-Base interactions energy: -210.029 where: short stacking energy: -99.912 Base-Backbone interact. energy: -0.916 local terms energy: -100.248910 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -343.521250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.521250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.678020 (E_RNA) where: Base-Base interactions energy: -238.802 where: short stacking energy: -109.846 Base-Backbone interact. energy: -0.443 local terms energy: -104.432617 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -492.105972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.105972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.315945 (E_RNA) where: Base-Base interactions energy: -334.152 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.002 local terms energy: -158.162449 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -485.338431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.338431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.513725 (E_RNA) where: Base-Base interactions energy: -328.872 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.040 local terms energy: -156.602025 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.175 (S_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: 248 Temperature: 1.000000 Total energy: -471.631699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.631699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.931109 (E_RNA) where: Base-Base interactions energy: -333.681 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.391 local terms energy: -137.858847 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -43.080 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -465.000379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.000379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.000379 (E_RNA) where: Base-Base interactions energy: -320.666 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.023 local terms energy: -144.311693 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -468.724207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.724207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.756253 (E_RNA) where: Base-Base interactions energy: -316.258 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.156 local terms energy: -152.342382 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.032 (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: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -398.613635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.613635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.668251 (E_RNA) where: Base-Base interactions energy: -269.580 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.050 local terms energy: -129.038344 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -330.427876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.427876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.460629 (E_RNA) where: Base-Base interactions energy: -221.016 where: short stacking energy: -108.917 Base-Backbone interact. energy: 0.459 local terms energy: -109.903259 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.033 (S_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: 248 Temperature: 1.250000 Total energy: -301.161294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.161294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.173392 (E_RNA) where: Base-Base interactions energy: -196.179 where: short stacking energy: -101.830 Base-Backbone interact. energy: 0.830 local terms energy: -105.824676 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -325.110755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.110755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.274454 (E_RNA) where: Base-Base interactions energy: -221.738 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.762 local terms energy: -102.774901 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.164 (S_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: 248 Temperature: 1.350000 Total energy: -320.836885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.836885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.021165 (E_RNA) where: Base-Base interactions energy: -215.600 where: short stacking energy: -94.809 Base-Backbone interact. energy: -0.523 local terms energy: -104.898000 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -491.229246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.229246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.283067 (E_RNA) where: Base-Base interactions energy: -337.985 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.441 local terms energy: -152.857312 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.054 (S_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: 249 Temperature: 0.950000 Total energy: -480.544844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.544844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.544844 (E_RNA) where: Base-Base interactions energy: -324.963 where: short stacking energy: -145.695 Base-Backbone interact. energy: -1.087 local terms energy: -154.494987 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -475.895217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.895217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.072257 (E_RNA) where: Base-Base interactions energy: -332.635 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.619 local terms energy: -142.819014 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -45.752 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: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -470.963271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.963271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.973804 (E_RNA) where: Base-Base interactions energy: -325.687 where: short stacking energy: -145.100 Base-Backbone interact. energy: -0.184 local terms energy: -145.102875 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.011 (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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -455.433499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.433499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.574541 (E_RNA) where: Base-Base interactions energy: -315.158 where: short stacking energy: -147.600 Base-Backbone interact. energy: -1.311 local terms energy: -139.105365 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.141 (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: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -369.973917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.973917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.011823 (E_RNA) where: Base-Base interactions energy: -247.982 where: short stacking energy: -110.113 Base-Backbone interact. energy: 0.202 local terms energy: -122.231506 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.038 (S_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: 249 Temperature: 1.200000 Total energy: -404.876232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.876232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.135076 (E_RNA) where: Base-Base interactions energy: -286.426 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.122 local terms energy: -118.586843 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.259 (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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -332.592531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.592531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.633209 (E_RNA) where: Base-Base interactions energy: -219.270 where: short stacking energy: -100.512 Base-Backbone interact. energy: -1.709 local terms energy: -111.654496 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.041 (S_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: 249 Temperature: 1.300000 Total energy: -284.753796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.753796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.869485 (E_RNA) where: Base-Base interactions energy: -177.617 where: short stacking energy: -79.363 Base-Backbone interact. energy: -0.284 local terms energy: -106.968992 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.116 (S_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: 249 Temperature: 1.350000 Total energy: -283.124501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.124501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.140494 (E_RNA) where: Base-Base interactions energy: -177.349 where: short stacking energy: -77.297 Base-Backbone interact. energy: -0.904 local terms energy: -104.888051 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -17.144 Dist. restrs. and SS energy: 0.016 (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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -485.864728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.864728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.969977 (E_RNA) where: Base-Base interactions energy: -340.332 where: short stacking energy: -152.219 Base-Backbone interact. energy: -0.244 local terms energy: -145.393805 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.105 (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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -481.499469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.499469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.538859 (E_RNA) where: Base-Base interactions energy: -335.396 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.414 local terms energy: -145.728813 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.039 (S_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: -462.491545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.491545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.502002 (E_RNA) where: Base-Base interactions energy: -319.381 where: short stacking energy: -150.463 Base-Backbone interact. energy: 1.802 local terms energy: -144.922793 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.010 (S_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: 250 Temperature: 1.050000 Total energy: -462.701613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.701613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.718980 (E_RNA) where: Base-Base interactions energy: -313.188 where: short stacking energy: -137.247 Base-Backbone interact. energy: -0.268 local terms energy: -149.262894 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -455.880086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.880086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.892552 (E_RNA) where: Base-Base interactions energy: -319.423 where: short stacking energy: -142.693 Base-Backbone interact. energy: -0.114 local terms energy: -136.355544 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.012 (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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -344.089933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.089933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.296830 (E_RNA) where: Base-Base interactions energy: -230.289 where: short stacking energy: -103.642 Base-Backbone interact. energy: -0.094 local terms energy: -113.913801 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.207 (S_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: 250 Temperature: 1.200000 Total energy: -397.316590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.316590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.316590 (E_RNA) where: Base-Base interactions energy: -269.969 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.175 local terms energy: -127.172112 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -349.245019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.245019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.395124 (E_RNA) where: Base-Base interactions energy: -225.963 where: short stacking energy: -105.124 Base-Backbone interact. energy: -0.473 local terms energy: -122.958881 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 0.150 (S_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: 250 Temperature: 1.300000 Total energy: -341.381616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.381616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.541060 (E_RNA) where: Base-Base interactions energy: -229.973 where: short stacking energy: -106.226 Base-Backbone interact. energy: -0.162 local terms energy: -111.406032 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.159 (S_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: 250 Temperature: 1.350000 Total energy: -277.773391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.773391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.808466 (E_RNA) where: Base-Base interactions energy: -183.969 where: short stacking energy: -71.482 Base-Backbone interact. energy: -1.291 local terms energy: -92.549016 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.035 (S_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: 251 Temperature: 0.900000 Total energy: -488.030527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.030527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.047374 (E_RNA) where: Base-Base interactions energy: -337.512 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.170 local terms energy: -150.365297 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -485.073201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.073201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.139446 (E_RNA) where: Base-Base interactions energy: -338.383 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.142 local terms energy: -146.614260 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 0.066 (S_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: -473.400655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.400655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.442564 (E_RNA) where: Base-Base interactions energy: -326.751 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.701 local terms energy: -145.990793 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.042 (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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -475.956636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.956636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.058836 (E_RNA) where: Base-Base interactions energy: -320.072 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.045 local terms energy: -155.941347 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.102 (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: 251 Temperature: 1.100000 Total energy: -452.078257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.078257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.085211 (E_RNA) where: Base-Base interactions energy: -322.021 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.540 local terms energy: -129.524501 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -410.631010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.631010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.947196 (E_RNA) where: Base-Base interactions energy: -279.779 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.412 local terms energy: -130.756224 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -40.277 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -378.476412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.476412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.574318 (E_RNA) where: Base-Base interactions energy: -259.336 where: short stacking energy: -119.387 Base-Backbone interact. energy: -0.142 local terms energy: -119.095928 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -331.993276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.993276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.305482 (E_RNA) where: Base-Base interactions energy: -217.151 where: short stacking energy: -93.162 Base-Backbone interact. energy: 1.867 local terms energy: -117.021913 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -24.273 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -326.144732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.144732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.166406 (E_RNA) where: Base-Base interactions energy: -229.230 where: short stacking energy: -99.347 Base-Backbone interact. energy: 0.186 local terms energy: -97.122362 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.022 (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: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -281.990326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.990326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.029819 (E_RNA) where: Base-Base interactions energy: -195.169 where: short stacking energy: -78.630 Base-Backbone interact. energy: 0.434 local terms energy: -87.295320 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.039 (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: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -494.166444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.166444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.167248 (E_RNA) where: Base-Base interactions energy: -338.070 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.284 local terms energy: -155.812887 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.001 (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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -489.490731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.490731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.598627 (E_RNA) where: Base-Base interactions energy: -336.691 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.042 local terms energy: -152.866054 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.108 (S_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: 252 Temperature: 1.000000 Total energy: -476.464391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.464391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.520517 (E_RNA) where: Base-Base interactions energy: -328.592 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.060 local terms energy: -147.868739 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.056 (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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -464.353355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.353355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.368785 (E_RNA) where: Base-Base interactions energy: -319.238 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.278 local terms energy: -144.852542 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.015 (S_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: 252 Temperature: 1.100000 Total energy: -454.147977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.147977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.278639 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.065 local terms energy: -141.003234 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -406.990729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.990729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.079169 (E_RNA) where: Base-Base interactions energy: -272.137 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.594 local terms energy: -134.348669 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -365.556065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.556065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.645830 (E_RNA) where: Base-Base interactions energy: -248.110 where: short stacking energy: -101.620 Base-Backbone interact. energy: 1.919 local terms energy: -119.455050 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.090 (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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -341.112121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.112121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.397555 (E_RNA) where: Base-Base interactions energy: -215.848 where: short stacking energy: -97.037 Base-Backbone interact. energy: -1.178 local terms energy: -124.370902 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. 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: -318.211502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.211502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.293745 (E_RNA) where: Base-Base interactions energy: -211.639 where: short stacking energy: -96.226 Base-Backbone interact. energy: 1.595 local terms energy: -108.249189 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.082 (S_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: 252 Temperature: 1.350000 Total energy: -309.559719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.559719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.585705 (E_RNA) where: Base-Base interactions energy: -197.363 where: short stacking energy: -83.206 Base-Backbone interact. energy: -0.067 local terms energy: -112.155858 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -489.106505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.106505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.106505 (E_RNA) where: Base-Base interactions energy: -332.829 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.099 local terms energy: -156.178022 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -478.871538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.871538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.899650 (E_RNA) where: Base-Base interactions energy: -323.346 where: short stacking energy: -144.758 Base-Backbone interact. energy: -1.539 local terms energy: -154.013792 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.028 (S_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: 253 Temperature: 1.000000 Total energy: -467.955244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.955244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.970907 (E_RNA) where: Base-Base interactions energy: -319.650 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.067 local terms energy: -148.253060 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.016 (S_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: 253 Temperature: 1.050000 Total energy: -479.024595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.024595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.093858 (E_RNA) where: Base-Base interactions energy: -320.218 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.433 local terms energy: -158.442452 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -45.391 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: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -452.581133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.581133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.735844 (E_RNA) where: Base-Base interactions energy: -305.907 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.541 local terms energy: -146.287894 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.155 (S_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: -400.510252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.510252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.693160 (E_RNA) where: Base-Base interactions energy: -277.253 where: short stacking energy: -128.926 Base-Backbone interact. energy: -0.295 local terms energy: -123.145113 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.183 (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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -386.771179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.771179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.879345 (E_RNA) where: Base-Base interactions energy: -251.011 where: short stacking energy: -121.155 Base-Backbone interact. energy: -0.009 local terms energy: -135.859438 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. 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: -329.341389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.341389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.494643 (E_RNA) where: Base-Base interactions energy: -214.293 where: short stacking energy: -101.381 Base-Backbone interact. energy: -0.108 local terms energy: -115.093477 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.153 (S_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: 253 Temperature: 1.300000 Total energy: -314.967037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.967037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.094592 (E_RNA) where: Base-Base interactions energy: -210.478 where: short stacking energy: -97.240 Base-Backbone interact. energy: 0.730 local terms energy: -105.345973 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.128 (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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -302.955826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.955826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.318559 (E_RNA) where: Base-Base interactions energy: -201.608 where: short stacking energy: -85.214 Base-Backbone interact. energy: 0.385 local terms energy: -102.095973 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.363 (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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -482.526477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.526477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.568509 (E_RNA) where: Base-Base interactions energy: -326.834 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.003 local terms energy: -155.731321 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -485.838383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.838383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.125470 (E_RNA) where: Base-Base interactions energy: -329.901 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.043 local terms energy: -156.182054 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -483.900556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.900556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.994275 (E_RNA) where: Base-Base interactions energy: -326.726 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.304 local terms energy: -156.964718 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -462.424440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.424440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.685679 (E_RNA) where: Base-Base interactions energy: -318.208 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.048 local terms energy: -144.429348 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.261 (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: 254 Temperature: 1.100000 Total energy: -457.165344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.165344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.370805 (E_RNA) where: Base-Base interactions energy: -312.697 where: short stacking energy: -143.063 Base-Backbone interact. energy: 0.178 local terms energy: -144.851711 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -44.167 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -406.340030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.340030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.356003 (E_RNA) where: Base-Base interactions energy: -272.301 where: short stacking energy: -125.726 Base-Backbone interact. energy: -0.275 local terms energy: -133.779493 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -377.716767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.716767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.775463 (E_RNA) where: Base-Base interactions energy: -250.419 where: short stacking energy: -122.201 Base-Backbone interact. energy: -0.503 local terms energy: -126.853372 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.059 (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: 254 Temperature: 1.250000 Total energy: -357.831928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.831928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.931536 (E_RNA) where: Base-Base interactions energy: -249.038 where: short stacking energy: -106.273 Base-Backbone interact. energy: -0.277 local terms energy: -108.616298 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -26.930 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -308.783040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.783040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.106619 (E_RNA) where: Base-Base interactions energy: -213.100 where: short stacking energy: -97.713 Base-Backbone interact. energy: -0.243 local terms energy: -95.764256 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -19.792 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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -280.583930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.583930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.798582 (E_RNA) where: Base-Base interactions energy: -182.791 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.499 local terms energy: -97.508687 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -18.235 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: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -493.552294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.552294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.608193 (E_RNA) where: Base-Base interactions energy: -332.942 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.243 local terms energy: -160.423291 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -483.970117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.970117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.000097 (E_RNA) where: Base-Base interactions energy: -326.301 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.045 local terms energy: -157.653491 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.030 (S_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: 255 Temperature: 1.000000 Total energy: -470.296711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.296711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.306114 (E_RNA) where: Base-Base interactions energy: -332.655 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.264 local terms energy: -137.386450 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -469.332259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.332259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.374932 (E_RNA) where: Base-Base interactions energy: -329.708 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.005 local terms energy: -139.661715 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -448.004914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.004914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.011804 (E_RNA) where: Base-Base interactions energy: -307.600 where: short stacking energy: -134.256 Base-Backbone interact. energy: -1.028 local terms energy: -139.383590 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -414.022870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.022870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.138322 (E_RNA) where: Base-Base interactions energy: -284.920 where: short stacking energy: -128.696 Base-Backbone interact. energy: -0.061 local terms energy: -129.157157 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -344.394874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.394874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.585033 (E_RNA) where: Base-Base interactions energy: -222.817 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.076 local terms energy: -121.692234 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -327.835674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.835674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.844098 (E_RNA) where: Base-Base interactions energy: -220.586 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.620 local terms energy: -106.637791 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. 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: -330.723952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.723952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.875629 (E_RNA) where: Base-Base interactions energy: -212.112 where: short stacking energy: -97.859 Base-Backbone interact. energy: 1.371 local terms energy: -120.134442 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.152 (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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -288.719194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.719194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.792810 (E_RNA) where: Base-Base interactions energy: -192.173 where: short stacking energy: -74.889 Base-Backbone interact. energy: -0.248 local terms energy: -96.372732 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.074 (S_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: 256 Temperature: 0.900000 Total energy: -487.640874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.640874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.672254 (E_RNA) where: Base-Base interactions energy: -330.020 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.260 local terms energy: -157.391982 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.031 (S_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: 256 Temperature: 0.950000 Total energy: -490.204907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.204907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.383042 (E_RNA) where: Base-Base interactions energy: -331.417 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.212 local terms energy: -158.753966 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.178 (S_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: 256 Temperature: 1.000000 Total energy: -478.608419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.608419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.656021 (E_RNA) where: Base-Base interactions energy: -331.328 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.052 local terms energy: -147.276057 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.048 (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: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -470.405200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.405200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.452784 (E_RNA) where: Base-Base interactions energy: -319.773 where: short stacking energy: -148.461 Base-Backbone interact. energy: -0.000 local terms energy: -150.679643 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -412.277913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.277913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.423134 (E_RNA) where: Base-Base interactions energy: -280.381 where: short stacking energy: -127.941 Base-Backbone interact. energy: 0.277 local terms energy: -132.319536 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -430.962156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.962156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.072879 (E_RNA) where: Base-Base interactions energy: -301.835 where: short stacking energy: -140.525 Base-Backbone interact. energy: 1.363 local terms energy: -130.600369 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -359.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.896382 (E_RNA) where: Base-Base interactions energy: -241.313 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.171 local terms energy: -118.412912 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -328.559340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.559340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.934788 (E_RNA) where: Base-Base interactions energy: -226.584 where: short stacking energy: -105.647 Base-Backbone interact. energy: -0.027 local terms energy: -102.323835 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.375 (S_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: 256 Temperature: 1.300000 Total energy: -299.349031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.349031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.415662 (E_RNA) where: Base-Base interactions energy: -196.100 where: short stacking energy: -81.139 Base-Backbone interact. energy: -0.205 local terms energy: -103.110568 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -301.050634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.050634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.110768 (E_RNA) where: Base-Base interactions energy: -197.653 where: short stacking energy: -86.574 Base-Backbone interact. energy: -0.593 local terms energy: -102.865035 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.060 (S_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: 257 Temperature: 0.900000 Total energy: -483.266325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.266325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.383158 (E_RNA) where: Base-Base interactions energy: -331.063 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.010 local terms energy: -152.309700 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.117 (S_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: 257 Temperature: 0.950000 Total energy: -479.254391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.254391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.296851 (E_RNA) where: Base-Base interactions energy: -333.577 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.120 local terms energy: -145.599369 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.042 (S_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: 257 Temperature: 1.000000 Total energy: -476.722826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.722826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.726097 (E_RNA) where: Base-Base interactions energy: -323.225 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.162 local terms energy: -153.339241 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.003 (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: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -462.732333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.732333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.811448 (E_RNA) where: Base-Base interactions energy: -327.674 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.627 local terms energy: -134.511044 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.079 (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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -418.271558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.271558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.288375 (E_RNA) where: Base-Base interactions energy: -284.379 where: short stacking energy: -124.059 Base-Backbone interact. energy: -0.104 local terms energy: -133.805450 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.017 (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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -449.697126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.697126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.731816 (E_RNA) where: Base-Base interactions energy: -317.266 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.000 local terms energy: -132.465295 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -349.923492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.923492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.950227 (E_RNA) where: Base-Base interactions energy: -238.897 where: short stacking energy: -96.964 Base-Backbone interact. energy: 2.941 local terms energy: -113.993821 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -318.633346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.633346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.633346 (E_RNA) where: Base-Base interactions energy: -215.400 where: short stacking energy: -87.625 Base-Backbone interact. energy: -0.189 local terms energy: -103.044472 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -324.696935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.696935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.735665 (E_RNA) where: Base-Base interactions energy: -216.203 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.970 local terms energy: -107.563140 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.039 (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: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -282.403371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.403371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.708964 (E_RNA) where: Base-Base interactions energy: -179.042 where: short stacking energy: -78.074 Base-Backbone interact. energy: -0.287 local terms energy: -103.379871 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.306 (S_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: 258 Temperature: 0.900000 Total energy: -485.666440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.666440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.779866 (E_RNA) where: Base-Base interactions energy: -338.821 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.463 local terms energy: -146.496067 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.113 (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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -484.237582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.237582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.326354 (E_RNA) where: Base-Base interactions energy: -335.875 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.091 local terms energy: -148.359636 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.089 (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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -471.611138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.611138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.727682 (E_RNA) where: Base-Base interactions energy: -319.171 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.003 local terms energy: -152.554119 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -464.336922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.336922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.402300 (E_RNA) where: Base-Base interactions energy: -320.177 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.017 local terms energy: -144.208867 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -44.803 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -458.602374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.602374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.669498 (E_RNA) where: Base-Base interactions energy: -308.807 where: short stacking energy: -141.953 Base-Backbone interact. energy: -0.035 local terms energy: -149.826977 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.067 (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: 258 Temperature: 1.150000 Total energy: -403.647847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.647847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.793435 (E_RNA) where: Base-Base interactions energy: -270.891 where: short stacking energy: -136.761 Base-Backbone interact. energy: 0.522 local terms energy: -133.424722 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -333.238132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.238132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.350684 (E_RNA) where: Base-Base interactions energy: -214.798 where: short stacking energy: -93.801 Base-Backbone interact. energy: -0.317 local terms energy: -118.235104 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -288.990517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.990517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.333090 (E_RNA) where: Base-Base interactions energy: -188.012 where: short stacking energy: -74.075 Base-Backbone interact. energy: -0.965 local terms energy: -100.355330 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -292.668949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.668949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.956361 (E_RNA) where: Base-Base interactions energy: -182.962 where: short stacking energy: -79.297 Base-Backbone interact. energy: 1.194 local terms energy: -111.187748 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.287 (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: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -301.787990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.787990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.787990 (E_RNA) where: Base-Base interactions energy: -193.870 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.234 local terms energy: -107.684927 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -484.327228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.327228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.366652 (E_RNA) where: Base-Base interactions energy: -336.594 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.215 local terms energy: -147.557254 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -478.690363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.690363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.790180 (E_RNA) where: Base-Base interactions energy: -331.440 where: short stacking energy: -147.269 Base-Backbone interact. energy: -1.023 local terms energy: -146.328028 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -44.954 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -472.049337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.049337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.057093 (E_RNA) where: Base-Base interactions energy: -320.852 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.280 local terms energy: -150.925461 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.008 (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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -463.037868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.037868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.121779 (E_RNA) where: Base-Base interactions energy: -316.901 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.120 local terms energy: -146.101499 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -454.838963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.838963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.956893 (E_RNA) where: Base-Base interactions energy: -312.230 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.221 local terms energy: -142.505928 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.118 (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: 259 Temperature: 1.150000 Total energy: -402.501494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.501494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.538056 (E_RNA) where: Base-Base interactions energy: -273.343 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.182 local terms energy: -129.013374 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -326.918876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.918876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.927770 (E_RNA) where: Base-Base interactions energy: -218.297 where: short stacking energy: -98.557 Base-Backbone interact. energy: 2.408 local terms energy: -111.038443 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -335.338266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.338266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.438822 (E_RNA) where: Base-Base interactions energy: -224.372 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.352 local terms energy: -110.714866 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.101 (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: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -320.892153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.892153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.987456 (E_RNA) where: Base-Base interactions energy: -216.216 where: short stacking energy: -95.813 Base-Backbone interact. energy: -0.567 local terms energy: -104.204752 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.095 (S_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: 259 Temperature: 1.350000 Total energy: -280.682927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.682927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.051617 (E_RNA) where: Base-Base interactions energy: -192.400 where: short stacking energy: -94.275 Base-Backbone interact. energy: -0.215 local terms energy: -88.436245 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.369 (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: 260 Temperature: 0.900000 Total energy: -490.290084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.290084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.504625 (E_RNA) where: Base-Base interactions energy: -336.756 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.377 local terms energy: -153.371777 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -46.170 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: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -490.059762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.059762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076288 (E_RNA) where: Base-Base interactions energy: -336.328 where: short stacking energy: -155.087 Base-Backbone interact. energy: -1.529 local terms energy: -152.219827 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.017 (S_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: 260 Temperature: 1.000000 Total energy: -475.388331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.388331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.429430 (E_RNA) where: Base-Base interactions energy: -327.717 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.892 local terms energy: -146.819518 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.041 (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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -450.528488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.528488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.606859 (E_RNA) where: Base-Base interactions energy: -309.478 where: short stacking energy: -142.728 Base-Backbone interact. energy: -0.397 local terms energy: -140.731754 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.078 (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: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -469.957308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.957308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.240603 (E_RNA) where: Base-Base interactions energy: -319.330 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.657 local terms energy: -150.252857 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -406.134508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.134508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.352292 (E_RNA) where: Base-Base interactions energy: -279.550 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.061 local terms energy: -126.741439 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -336.674189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.674189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.843928 (E_RNA) where: Base-Base interactions energy: -218.088 where: short stacking energy: -90.758 Base-Backbone interact. energy: -0.625 local terms energy: -118.131393 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.170 (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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -326.798783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.798783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.798783 (E_RNA) where: Base-Base interactions energy: -210.464 where: short stacking energy: -98.333 Base-Backbone interact. energy: -0.398 local terms energy: -115.937563 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -335.082839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.082839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.385611 (E_RNA) where: Base-Base interactions energy: -218.683 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.247 local terms energy: -116.455707 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -25.005 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: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -292.506185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.506185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.014803 (E_RNA) where: Base-Base interactions energy: -197.715 where: short stacking energy: -95.271 Base-Backbone interact. energy: -0.289 local terms energy: -95.011169 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.509 (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: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -486.120500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.120500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.219373 (E_RNA) where: Base-Base interactions energy: -328.765 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.673 local terms energy: -156.781451 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.099 (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: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -485.320327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.320327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.478212 (E_RNA) where: Base-Base interactions energy: -331.942 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.006 local terms energy: -153.530138 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -467.622511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.622511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.657338 (E_RNA) where: Base-Base interactions energy: -321.642 where: short stacking energy: -138.245 Base-Backbone interact. energy: -1.443 local terms energy: -144.571827 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.035 (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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -480.023914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.023914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.080683 (E_RNA) where: Base-Base interactions energy: -333.240 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.061 local terms energy: -146.779455 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -45.532 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: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -411.902092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.902092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.933593 (E_RNA) where: Base-Base interactions energy: -270.258 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.574 local terms energy: -141.102223 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.032 (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: 261 Temperature: 1.150000 Total energy: -404.569197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.569197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.641594 (E_RNA) where: Base-Base interactions energy: -265.091 where: short stacking energy: -130.310 Base-Backbone interact. energy: -0.425 local terms energy: -139.126292 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -361.268563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.268563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.509006 (E_RNA) where: Base-Base interactions energy: -252.299 where: short stacking energy: -126.916 Base-Backbone interact. energy: -1.561 local terms energy: -107.648819 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.240 (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: 261 Temperature: 1.250000 Total energy: -330.390883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.390883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.502629 (E_RNA) where: Base-Base interactions energy: -226.568 where: short stacking energy: -103.920 Base-Backbone interact. energy: -0.021 local terms energy: -103.913130 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.112 (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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -311.972883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.972883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.980847 (E_RNA) where: Base-Base interactions energy: -206.197 where: short stacking energy: -97.547 Base-Backbone interact. energy: 1.898 local terms energy: -107.681844 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.008 (S_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: 261 Temperature: 1.350000 Total energy: -308.728208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.728208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.978055 (E_RNA) where: Base-Base interactions energy: -205.722 where: short stacking energy: -95.382 Base-Backbone interact. energy: 0.408 local terms energy: -103.663586 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.250 (S_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: -494.782058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.782058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.858504 (E_RNA) where: Base-Base interactions energy: -334.241 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.108 local terms energy: -160.510159 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.076 (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: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -483.806014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.806014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.054162 (E_RNA) where: Base-Base interactions energy: -329.948 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.066 local terms energy: -154.040408 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -47.555 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -467.454242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.454242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.545211 (E_RNA) where: Base-Base interactions energy: -325.094 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.850 local terms energy: -141.600659 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.091 (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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -468.137150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.137150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.179840 (E_RNA) where: Base-Base interactions energy: -324.942 where: short stacking energy: -146.323 Base-Backbone interact. energy: -0.020 local terms energy: -143.218243 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -419.136343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.136343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.220913 (E_RNA) where: Base-Base interactions energy: -291.073 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.107 local terms energy: -128.041091 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -436.444044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.444044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.579482 (E_RNA) where: Base-Base interactions energy: -297.191 where: short stacking energy: -128.960 Base-Backbone interact. energy: -0.297 local terms energy: -139.091517 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -332.480586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.480586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.560558 (E_RNA) where: Base-Base interactions energy: -213.452 where: short stacking energy: -105.346 Base-Backbone interact. energy: -0.389 local terms energy: -118.718762 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -360.344278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.344278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.455900 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -109.860 Base-Backbone interact. energy: -0.110 local terms energy: -121.823582 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.112 (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: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -287.269974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.269974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.364061 (E_RNA) where: Base-Base interactions energy: -193.179 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.319 local terms energy: -93.866315 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.094 (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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -310.554552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.554552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.064377 (E_RNA) where: Base-Base interactions energy: -211.272 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.626 local terms energy: -99.167153 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.510 (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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -484.775198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.775198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.775198 (E_RNA) where: Base-Base interactions energy: -329.125 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.433 local terms energy: -155.216988 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -477.423330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.423330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.593703 (E_RNA) where: Base-Base interactions energy: -322.706 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.054 local terms energy: -154.833500 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.170 (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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -479.242046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.242046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.392322 (E_RNA) where: Base-Base interactions energy: -328.412 where: short stacking energy: -149.762 Base-Backbone interact. energy: -0.651 local terms energy: -150.329839 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.150 (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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -455.253225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.253225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.262162 (E_RNA) where: Base-Base interactions energy: -305.530 where: short stacking energy: -138.641 Base-Backbone interact. energy: -0.643 local terms energy: -149.088796 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -449.250202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.250202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.364539 (E_RNA) where: Base-Base interactions energy: -304.297 where: short stacking energy: -139.022 Base-Backbone interact. energy: -0.182 local terms energy: -144.885709 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -465.732469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.732469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.862799 (E_RNA) where: Base-Base interactions energy: -317.552 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.037 local terms energy: -148.273403 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -378.153162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.153162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.171180 (E_RNA) where: Base-Base interactions energy: -258.187 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.203 local terms energy: -119.781974 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -361.818172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.818172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.093441 (E_RNA) where: Base-Base interactions energy: -250.335 where: short stacking energy: -109.177 Base-Backbone interact. energy: -0.382 local terms energy: -111.376250 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -28.906 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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -279.747416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.747416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.938185 (E_RNA) where: Base-Base interactions energy: -180.347 where: short stacking energy: -84.772 Base-Backbone interact. energy: -0.393 local terms energy: -99.198947 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 0.191 (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: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -308.877931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.877931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.887053 (E_RNA) where: Base-Base interactions energy: -203.236 where: short stacking energy: -79.929 Base-Backbone interact. energy: -0.790 local terms energy: -104.860697 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.009 (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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -483.330127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.330127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.353993 (E_RNA) where: Base-Base interactions energy: -334.438 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.161 local terms energy: -148.754503 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -476.577968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.577968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.797428 (E_RNA) where: Base-Base interactions energy: -327.555 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.006 local terms energy: -149.236170 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.219 (S_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: 264 Temperature: 1.000000 Total energy: -470.814523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.814523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.842084 (E_RNA) where: Base-Base interactions energy: -324.027 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.164 local terms energy: -146.650705 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -472.092195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.092195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.127478 (E_RNA) where: Base-Base interactions energy: -322.351 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.718 local terms energy: -149.058707 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.035 (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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -458.962009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.025279 (E_RNA) where: Base-Base interactions energy: -314.205 where: short stacking energy: -144.120 Base-Backbone interact. energy: -1.079 local terms energy: -143.741450 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -443.367597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.367597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.566258 (E_RNA) where: Base-Base interactions energy: -301.143 where: short stacking energy: -143.921 Base-Backbone interact. energy: 0.005 local terms energy: -142.428281 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -42.792 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -374.048002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.048002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.104293 (E_RNA) where: Base-Base interactions energy: -254.377 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.139 local terms energy: -119.588352 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.056 (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: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -353.577851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.577851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.761273 (E_RNA) where: Base-Base interactions energy: -230.157 where: short stacking energy: -112.603 Base-Backbone interact. energy: -0.047 local terms energy: -123.557854 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.183 (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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -312.624233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.624233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.779020 (E_RNA) where: Base-Base interactions energy: -210.099 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.332 local terms energy: -102.348356 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.155 (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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -279.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.743895 (E_RNA) where: Base-Base interactions energy: -186.260 where: short stacking energy: -93.275 Base-Backbone interact. energy: 0.374 local terms energy: -93.858541 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.173 (S_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: 265 Temperature: 0.900000 Total energy: -486.333865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.333865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.387153 (E_RNA) where: Base-Base interactions energy: -341.144 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.288 local terms energy: -144.955444 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -473.406568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.406568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.406568 (E_RNA) where: Base-Base interactions energy: -336.217 where: short stacking energy: -147.631 Base-Backbone interact. energy: -0.151 local terms energy: -137.038772 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -462.604927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.604927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.610267 (E_RNA) where: Base-Base interactions energy: -316.777 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.017 local terms energy: -145.815718 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -468.875312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.875312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.905067 (E_RNA) where: Base-Base interactions energy: -321.588 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.026 local terms energy: -147.291551 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.030 (S_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: 265 Temperature: 1.100000 Total energy: -445.516225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.516225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.716591 (E_RNA) where: Base-Base interactions energy: -318.304 where: short stacking energy: -145.838 Base-Backbone interact. energy: 0.132 local terms energy: -127.545117 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -413.178612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.178612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.272102 (E_RNA) where: Base-Base interactions energy: -286.943 where: short stacking energy: -140.077 Base-Backbone interact. energy: -1.228 local terms energy: -125.100668 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -330.718226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.718226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.732489 (E_RNA) where: Base-Base interactions energy: -216.215 where: short stacking energy: -97.008 Base-Backbone interact. energy: -0.190 local terms energy: -114.327224 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.014 (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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -374.177550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.177550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.285446 (E_RNA) where: Base-Base interactions energy: -248.371 where: short stacking energy: -119.622 Base-Backbone interact. energy: -1.703 local terms energy: -124.211037 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.108 (S_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: 265 Temperature: 1.300000 Total energy: -303.193013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.193013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.258975 (E_RNA) where: Base-Base interactions energy: -202.949 where: short stacking energy: -91.611 Base-Backbone interact. energy: -0.381 local terms energy: -99.928515 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.066 (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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -278.981778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.981778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.034274 (E_RNA) where: Base-Base interactions energy: -174.003 where: short stacking energy: -80.958 Base-Backbone interact. energy: 0.333 local terms energy: -105.364224 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -489.845040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.845040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.874832 (E_RNA) where: Base-Base interactions energy: -337.459 where: short stacking energy: -156.571 Base-Backbone interact. energy: 1.319 local terms energy: -153.734719 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -474.835142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.835142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.835142 (E_RNA) where: Base-Base interactions energy: -332.045 where: short stacking energy: -150.368 Base-Backbone interact. energy: -0.293 local terms energy: -142.497293 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -479.975160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.975160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.037593 (E_RNA) where: Base-Base interactions energy: -326.267 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.012 local terms energy: -153.758520 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.062 (S_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: -462.073968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.073968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.170694 (E_RNA) where: Base-Base interactions energy: -317.776 where: short stacking energy: -141.245 Base-Backbone interact. energy: -0.019 local terms energy: -144.375570 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -42.750 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: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -457.860819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.860819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.905128 (E_RNA) where: Base-Base interactions energy: -320.653 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.043 local terms energy: -137.209390 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.044 (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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -426.355573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.355573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.637410 (E_RNA) where: Base-Base interactions energy: -293.753 where: short stacking energy: -135.048 Base-Backbone interact. energy: -1.004 local terms energy: -131.880362 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -392.495321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.495321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.683575 (E_RNA) where: Base-Base interactions energy: -255.281 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.099 local terms energy: -137.303291 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.188 (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: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -322.361441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.361441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.461475 (E_RNA) where: Base-Base interactions energy: -210.873 where: short stacking energy: -86.565 Base-Backbone interact. energy: 0.165 local terms energy: -111.753739 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -20.343 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: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -334.861156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.861156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.983747 (E_RNA) where: Base-Base interactions energy: -218.285 where: short stacking energy: -102.102 Base-Backbone interact. energy: 0.787 local terms energy: -117.485831 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.123 (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: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -276.596207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.596207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.646216 (E_RNA) where: Base-Base interactions energy: -179.479 where: short stacking energy: -84.540 Base-Backbone interact. energy: -0.080 local terms energy: -97.086491 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.050 (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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -480.274323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.274323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.312707 (E_RNA) where: Base-Base interactions energy: -337.988 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.395 local terms energy: -141.930643 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 0.038 (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: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -472.049302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.049302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.151640 (E_RNA) where: Base-Base interactions energy: -327.760 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.025 local terms energy: -144.366041 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.102 (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: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -474.336632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.336632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.355901 (E_RNA) where: Base-Base interactions energy: -335.136 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.013 local terms energy: -139.207589 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.019 (S_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: 267 Temperature: 1.050000 Total energy: -471.639047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.639047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.705764 (E_RNA) where: Base-Base interactions energy: -325.801 where: short stacking energy: -147.100 Base-Backbone interact. energy: -0.108 local terms energy: -145.796283 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.067 (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: 267 Temperature: 1.100000 Total energy: -448.583671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.583671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.845027 (E_RNA) where: Base-Base interactions energy: -310.641 where: short stacking energy: -139.273 Base-Backbone interact. energy: 1.172 local terms energy: -139.375327 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -460.973985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.973985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.203597 (E_RNA) where: Base-Base interactions energy: -319.937 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.020 local terms energy: -141.246502 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -393.122286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.122286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.249438 (E_RNA) where: Base-Base interactions energy: -267.478 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.182 local terms energy: -125.589188 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.127 (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: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -343.157853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.157853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.157853 (E_RNA) where: Base-Base interactions energy: -237.221 where: short stacking energy: -100.497 Base-Backbone interact. energy: -0.355 local terms energy: -105.581399 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -309.934834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.934834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.151363 (E_RNA) where: Base-Base interactions energy: -197.381 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.089 local terms energy: -112.681150 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.217 (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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -280.186755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.186755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.378205 (E_RNA) where: Base-Base interactions energy: -182.070 where: short stacking energy: -75.636 Base-Backbone interact. energy: -0.739 local terms energy: -97.568568 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.191 (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: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -490.490328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.490328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.645356 (E_RNA) where: Base-Base interactions energy: -336.325 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.259 local terms energy: -154.061051 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.155 (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: 268 Temperature: 0.950000 Total energy: -474.402056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.402056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.491625 (E_RNA) where: Base-Base interactions energy: -321.307 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.000 local terms energy: -153.184692 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -468.153485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.153485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.239591 (E_RNA) where: Base-Base interactions energy: -322.093 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.692 local terms energy: -145.454189 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.086 (S_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: 268 Temperature: 1.050000 Total energy: -466.639365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.639365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.785043 (E_RNA) where: Base-Base interactions energy: -325.116 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.599 local terms energy: -141.070288 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.146 (S_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: 268 Temperature: 1.100000 Total energy: -443.428605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.428605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.430793 (E_RNA) where: Base-Base interactions energy: -302.306 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.701 local terms energy: -140.423263 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.002 (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: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -405.929222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.929222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.196211 (E_RNA) where: Base-Base interactions energy: -269.830 where: short stacking energy: -124.889 Base-Backbone interact. energy: -0.009 local terms energy: -136.357422 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.267 (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: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -391.758680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.758680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.851234 (E_RNA) where: Base-Base interactions energy: -263.109 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.190 local terms energy: -128.552153 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -334.377751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.377751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.497358 (E_RNA) where: Base-Base interactions energy: -224.286 where: short stacking energy: -109.392 Base-Backbone interact. energy: 1.840 local terms energy: -112.051503 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 0.120 (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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -290.560578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.560578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.730762 (E_RNA) where: Base-Base interactions energy: -196.307 where: short stacking energy: -86.298 Base-Backbone interact. energy: -0.185 local terms energy: -94.239162 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.170 (S_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: 268 Temperature: 1.350000 Total energy: -297.054210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.054210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.170552 (E_RNA) where: Base-Base interactions energy: -199.892 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.035 local terms energy: -97.243508 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.116 (S_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: 269 Temperature: 0.900000 Total energy: -491.374350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.374350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.449941 (E_RNA) where: Base-Base interactions energy: -344.167 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.048 local terms energy: -147.235088 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.076 (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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -487.676877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.676877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.689061 (E_RNA) where: Base-Base interactions energy: -341.340 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.003 local terms energy: -146.345934 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.012 (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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -472.196807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.406134 (E_RNA) where: Base-Base interactions energy: -314.330 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.250 local terms energy: -157.826062 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.209 (S_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: 269 Temperature: 1.050000 Total energy: -469.478727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.478727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.549875 (E_RNA) where: Base-Base interactions energy: -324.902 where: short stacking energy: -148.831 Base-Backbone interact. energy: -0.133 local terms energy: -144.514200 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.071 (S_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: 269 Temperature: 1.100000 Total energy: -451.850619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.850619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.947089 (E_RNA) where: Base-Base interactions energy: -313.918 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.002 local terms energy: -138.026873 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.096 (S_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: 269 Temperature: 1.150000 Total energy: -417.333545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.333545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.467432 (E_RNA) where: Base-Base interactions energy: -278.699 where: short stacking energy: -131.700 Base-Backbone interact. energy: -0.136 local terms energy: -138.632527 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. 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: -389.582222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.582222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.646940 (E_RNA) where: Base-Base interactions energy: -269.350 where: short stacking energy: -115.581 Base-Backbone interact. energy: -0.926 local terms energy: -119.370302 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -30.818 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: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -297.995713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.995713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.378124 (E_RNA) where: Base-Base interactions energy: -179.679 where: short stacking energy: -81.277 Base-Backbone interact. energy: -0.322 local terms energy: -118.376422 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.382 (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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -279.821376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.821376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.854948 (E_RNA) where: Base-Base interactions energy: -178.944 where: short stacking energy: -83.143 Base-Backbone interact. energy: -0.275 local terms energy: -100.635586 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.034 (S_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: 269 Temperature: 1.350000 Total energy: -287.808659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.808659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.808659 (E_RNA) where: Base-Base interactions energy: -187.455 where: short stacking energy: -77.118 Base-Backbone interact. energy: -0.340 local terms energy: -100.013556 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -497.728785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.728785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.765596 (E_RNA) where: Base-Base interactions energy: -341.032 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.157 local terms energy: -156.576226 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.037 (S_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: -485.906402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.906402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.926013 (E_RNA) where: Base-Base interactions energy: -331.510 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.038 local terms energy: -154.377844 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.020 (S_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: 270 Temperature: 1.000000 Total energy: -476.608160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.608160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.633591 (E_RNA) where: Base-Base interactions energy: -328.949 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.021 local terms energy: -147.663867 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -480.847200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.847200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.865362 (E_RNA) where: Base-Base interactions energy: -331.164 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.020 local terms energy: -149.681862 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.018 (S_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: 270 Temperature: 1.100000 Total energy: -459.908239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.908239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.068476 (E_RNA) where: Base-Base interactions energy: -314.995 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.195 local terms energy: -144.878125 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.160 (S_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: 270 Temperature: 1.150000 Total energy: -408.841944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.841944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.962236 (E_RNA) where: Base-Base interactions energy: -278.279 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.037 local terms energy: -130.646468 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. 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: -393.259146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.259146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.259828 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -115.109 Base-Backbone interact. energy: -0.351 local terms energy: -131.797939 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.001 (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: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -295.019381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.019381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.123769 (E_RNA) where: Base-Base interactions energy: -186.373 where: short stacking energy: -86.347 Base-Backbone interact. energy: -0.492 local terms energy: -108.259168 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.104 (S_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: 270 Temperature: 1.300000 Total energy: -290.427811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.427811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.591100 (E_RNA) where: Base-Base interactions energy: -186.423 where: short stacking energy: -82.727 Base-Backbone interact. energy: -0.808 local terms energy: -103.359986 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -276.434113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.434113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.660017 (E_RNA) where: Base-Base interactions energy: -178.062 where: short stacking energy: -77.904 Base-Backbone interact. energy: 0.538 local terms energy: -99.135832 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.226 (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: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -499.790873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.790873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.810324 (E_RNA) where: Base-Base interactions energy: -341.669 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.269 local terms energy: -157.873091 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.019 (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: 271 Temperature: 0.950000 Total energy: -491.281832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.281832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.281832 (E_RNA) where: Base-Base interactions energy: -340.851 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.463 local terms energy: -149.968003 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -469.155816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.155816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.352834 (E_RNA) where: Base-Base interactions energy: -320.816 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.070 local terms energy: -148.466070 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.197 (S_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: 271 Temperature: 1.050000 Total energy: -479.315472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.315472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.559999 (E_RNA) where: Base-Base interactions energy: -325.504 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.101 local terms energy: -153.954792 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.245 (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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -454.584485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.584485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.738408 (E_RNA) where: Base-Base interactions energy: -318.500 where: short stacking energy: -144.513 Base-Backbone interact. energy: 2.878 local terms energy: -139.116013 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.154 (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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -407.169172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.169172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.180211 (E_RNA) where: Base-Base interactions energy: -271.810 where: short stacking energy: -118.755 Base-Backbone interact. energy: 0.161 local terms energy: -135.530566 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.011 (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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -394.211840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.211840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.250061 (E_RNA) where: Base-Base interactions energy: -261.935 where: short stacking energy: -126.856 Base-Backbone interact. energy: 1.412 local terms energy: -133.726952 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.038 (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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -311.356218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.356218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.455312 (E_RNA) where: Base-Base interactions energy: -205.809 where: short stacking energy: -80.184 Base-Backbone interact. energy: -0.523 local terms energy: -105.123782 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.099 (S_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: 271 Temperature: 1.300000 Total energy: -288.858784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.858784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.864423 (E_RNA) where: Base-Base interactions energy: -186.207 where: short stacking energy: -77.268 Base-Backbone interact. energy: -0.232 local terms energy: -102.425541 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -283.858526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.858526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.069267 (E_RNA) where: Base-Base interactions energy: -185.840 where: short stacking energy: -87.679 Base-Backbone interact. energy: -0.929 local terms energy: -97.299477 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -13.089 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -489.942270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.942270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.965237 (E_RNA) where: Base-Base interactions energy: -335.282 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.067 local terms energy: -154.616291 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.023 (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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -480.031728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.031728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.063918 (E_RNA) where: Base-Base interactions energy: -324.096 where: short stacking energy: -142.066 Base-Backbone interact. energy: -0.217 local terms energy: -155.751431 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.032 (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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -476.435059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.435059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.532091 (E_RNA) where: Base-Base interactions energy: -329.465 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.193 local terms energy: -146.873397 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.328 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -466.133993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.133993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.223451 (E_RNA) where: Base-Base interactions energy: -321.115 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.008 local terms energy: -145.100036 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -462.324076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.324076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.380397 (E_RNA) where: Base-Base interactions energy: -321.345 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.000 local terms energy: -141.034753 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.056 (S_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: 272 Temperature: 1.150000 Total energy: -405.321185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.321185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.584046 (E_RNA) where: Base-Base interactions energy: -271.504 where: short stacking energy: -122.278 Base-Backbone interact. energy: -0.103 local terms energy: -133.977457 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. 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: -394.097681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.097681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.338960 (E_RNA) where: Base-Base interactions energy: -271.678 where: short stacking energy: -121.093 Base-Backbone interact. energy: -2.033 local terms energy: -120.627313 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.241 (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: 272 Temperature: 1.250000 Total energy: -317.308342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.308342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.351457 (E_RNA) where: Base-Base interactions energy: -218.812 where: short stacking energy: -91.358 Base-Backbone interact. energy: -0.160 local terms energy: -98.379398 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -309.601289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.601289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.653520 (E_RNA) where: Base-Base interactions energy: -196.603 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.889 local terms energy: -112.161688 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.052 (S_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: 272 Temperature: 1.350000 Total energy: -278.132887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.132887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.216310 (E_RNA) where: Base-Base interactions energy: -179.344 where: short stacking energy: -80.589 Base-Backbone interact. energy: 3.637 local terms energy: -102.508832 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -8.954 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -484.877327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.877327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.881471 (E_RNA) where: Base-Base interactions energy: -328.954 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.002 local terms energy: -155.924861 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.004 (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: 273 Temperature: 0.950000 Total energy: -484.224832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.224832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.245027 (E_RNA) where: Base-Base interactions energy: -333.969 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.383 local terms energy: -149.893089 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.020 (S_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: 273 Temperature: 1.000000 Total energy: -480.435328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.435328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.712329 (E_RNA) where: Base-Base interactions energy: -328.785 where: short stacking energy: -153.867 Base-Backbone interact. energy: -1.283 local terms energy: -150.644328 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -456.202113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.202113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.378820 (E_RNA) where: Base-Base interactions energy: -310.885 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.068 local terms energy: -145.425060 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -44.473 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: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -457.537876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.537876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.646669 (E_RNA) where: Base-Base interactions energy: -315.660 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.148 local terms energy: -141.838509 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -406.768554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.768554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.859516 (E_RNA) where: Base-Base interactions energy: -278.381 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.121 local terms energy: -128.356703 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -389.153628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.153628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.249899 (E_RNA) where: Base-Base interactions energy: -255.313 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.201 local terms energy: -133.735593 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -345.898986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.898986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.103151 (E_RNA) where: Base-Base interactions energy: -232.999 where: short stacking energy: -105.734 Base-Backbone interact. energy: 0.088 local terms energy: -113.191789 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.204 (S_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: 273 Temperature: 1.300000 Total energy: -303.561000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.561000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.738224 (E_RNA) where: Base-Base interactions energy: -205.108 where: short stacking energy: -86.862 Base-Backbone interact. energy: 0.005 local terms energy: -98.634869 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -22.490 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -305.424826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.424826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.503824 (E_RNA) where: Base-Base interactions energy: -200.831 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.531 local terms energy: -104.142189 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -485.050881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.050881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.110299 (E_RNA) where: Base-Base interactions energy: -330.367 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.127 local terms energy: -154.616465 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.059 (S_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: 274 Temperature: 0.950000 Total energy: -483.125651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.125651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.135209 (E_RNA) where: Base-Base interactions energy: -333.026 where: short stacking energy: -151.409 Base-Backbone interact. energy: 1.367 local terms energy: -151.476091 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.010 (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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -476.298719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.298719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.345265 (E_RNA) where: Base-Base interactions energy: -325.606 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.556 local terms energy: -150.183519 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.047 (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: 274 Temperature: 1.050000 Total energy: -459.383173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.383173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.383173 (E_RNA) where: Base-Base interactions energy: -315.219 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.232 local terms energy: -143.932009 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -420.470610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.470610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.593433 (E_RNA) where: Base-Base interactions energy: -298.626 where: short stacking energy: -129.808 Base-Backbone interact. energy: 1.368 local terms energy: -123.335312 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.123 (S_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: -448.546701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.546701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.681089 (E_RNA) where: Base-Base interactions energy: -305.282 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.005 local terms energy: -143.393397 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. 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: -399.473872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.473872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.527468 (E_RNA) where: Base-Base interactions energy: -272.616 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.409 local terms energy: -126.502463 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.054 (S_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: 274 Temperature: 1.250000 Total energy: -340.981131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.981131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.246568 (E_RNA) where: Base-Base interactions energy: -228.790 where: short stacking energy: -97.562 Base-Backbone interact. energy: 1.020 local terms energy: -113.476870 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.265 (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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -322.694679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.694679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.803408 (E_RNA) where: Base-Base interactions energy: -201.177 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.398 local terms energy: -121.228962 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: 0.109 (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: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -300.582630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.582630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.604537 (E_RNA) where: Base-Base interactions energy: -199.023 where: short stacking energy: -89.749 Base-Backbone interact. energy: 1.845 local terms energy: -103.427092 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.022 (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: 275 Temperature: 0.900000 Total energy: -481.539748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.539748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.575407 (E_RNA) where: Base-Base interactions energy: -329.467 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.016 local terms energy: -152.092220 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -483.085358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.085358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.122698 (E_RNA) where: Base-Base interactions energy: -328.028 where: short stacking energy: -157.826 Base-Backbone interact. energy: -0.002 local terms energy: -155.092838 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.037 (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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -475.067495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.067495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.205158 (E_RNA) where: Base-Base interactions energy: -327.434 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.389 local terms energy: -147.381761 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -460.496831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.496831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.559973 (E_RNA) where: Base-Base interactions energy: -329.184 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.142 local terms energy: -131.233581 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.063 (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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -428.747628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.747628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.888144 (E_RNA) where: Base-Base interactions energy: -292.653 where: short stacking energy: -136.725 Base-Backbone interact. energy: -0.158 local terms energy: -136.076933 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.141 (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: 275 Temperature: 1.150000 Total energy: -434.992807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.992807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.090156 (E_RNA) where: Base-Base interactions energy: -300.337 where: short stacking energy: -134.729 Base-Backbone interact. energy: -0.386 local terms energy: -134.366331 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -38.373 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: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -403.009789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.009789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.296948 (E_RNA) where: Base-Base interactions energy: -269.419 where: short stacking energy: -115.627 Base-Backbone interact. energy: -0.078 local terms energy: -133.799127 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.287 (S_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: 275 Temperature: 1.250000 Total energy: -288.349959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.349959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.474710 (E_RNA) where: Base-Base interactions energy: -190.378 where: short stacking energy: -89.320 Base-Backbone interact. energy: -1.213 local terms energy: -96.883308 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.125 (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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -318.048296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.048296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.240461 (E_RNA) where: Base-Base interactions energy: -206.223 where: short stacking energy: -96.719 Base-Backbone interact. energy: -0.654 local terms energy: -111.363245 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -28.897 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: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -281.524321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.524321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.525526 (E_RNA) where: Base-Base interactions energy: -179.091 where: short stacking energy: -82.674 Base-Backbone interact. energy: -0.688 local terms energy: -101.746832 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -490.476220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.476220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.482607 (E_RNA) where: Base-Base interactions energy: -336.172 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.637 local terms energy: -153.673286 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.006 (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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -488.786753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.786753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.008632 (E_RNA) where: Base-Base interactions energy: -335.734 where: short stacking energy: -157.641 Base-Backbone interact. energy: 0.435 local terms energy: -153.710162 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -474.538076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.538076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.635549 (E_RNA) where: Base-Base interactions energy: -328.909 where: short stacking energy: -147.010 Base-Backbone interact. energy: -0.298 local terms energy: -145.428758 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -42.434 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: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -460.789368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.789368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.816411 (E_RNA) where: Base-Base interactions energy: -319.137 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.096 local terms energy: -141.582843 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.027 (S_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: 276 Temperature: 1.100000 Total energy: -421.172815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.172815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.230547 (E_RNA) where: Base-Base interactions energy: -288.478 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.495 local terms energy: -132.258336 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.058 (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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -417.137715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.137715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.182208 (E_RNA) where: Base-Base interactions energy: -287.885 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.363 local terms energy: -128.934105 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.044 (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: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -408.167433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.167433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.480694 (E_RNA) where: Base-Base interactions energy: -281.237 where: short stacking energy: -126.253 Base-Backbone interact. energy: -0.273 local terms energy: -126.970958 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 0.313 (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: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -292.909756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.909756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.984292 (E_RNA) where: Base-Base interactions energy: -183.056 where: short stacking energy: -92.401 Base-Backbone interact. energy: -0.168 local terms energy: -109.760365 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.075 (S_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: 276 Temperature: 1.300000 Total energy: -327.005107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.005107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.258625 (E_RNA) where: Base-Base interactions energy: -221.153 where: short stacking energy: -95.834 Base-Backbone interact. energy: -0.846 local terms energy: -105.259469 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.254 (S_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: 276 Temperature: 1.350000 Total energy: -292.316935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.316935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.558241 (E_RNA) where: Base-Base interactions energy: -191.278 where: short stacking energy: -80.637 Base-Backbone interact. energy: 6.257 local terms energy: -107.537705 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -496.596515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.596515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.596515 (E_RNA) where: Base-Base interactions energy: -336.215 where: short stacking energy: -150.372 Base-Backbone interact. energy: 0.362 local terms energy: -160.743037 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -476.737622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.737622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.902442 (E_RNA) where: Base-Base interactions energy: -329.255 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.765 local terms energy: -146.882057 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.165 (S_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: 277 Temperature: 1.000000 Total energy: -470.686502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.686502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.686502 (E_RNA) where: Base-Base interactions energy: -333.428 where: short stacking energy: -147.564 Base-Backbone interact. energy: -0.417 local terms energy: -136.841259 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -469.590972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.590972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.765261 (E_RNA) where: Base-Base interactions energy: -317.223 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.931 local terms energy: -151.610896 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -45.120 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: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -416.920710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.920710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.155084 (E_RNA) where: Base-Base interactions energy: -281.735 where: short stacking energy: -130.916 Base-Backbone interact. energy: -0.075 local terms energy: -135.345105 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.234 (S_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: 277 Temperature: 1.150000 Total energy: -400.442005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.442005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.520405 (E_RNA) where: Base-Base interactions energy: -263.316 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.330 local terms energy: -136.873986 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -386.984444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.984444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.348935 (E_RNA) where: Base-Base interactions energy: -262.562 where: short stacking energy: -120.029 Base-Backbone interact. energy: -0.996 local terms energy: -123.791200 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -325.228485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.228485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.329539 (E_RNA) where: Base-Base interactions energy: -204.784 where: short stacking energy: -95.876 Base-Backbone interact. energy: -0.340 local terms energy: -120.206212 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.101 (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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -293.572601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.572601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.851383 (E_RNA) where: Base-Base interactions energy: -198.842 where: short stacking energy: -96.438 Base-Backbone interact. energy: -0.156 local terms energy: -94.853550 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.279 (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: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -296.287305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.287305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.578520 (E_RNA) where: Base-Base interactions energy: -210.416 where: short stacking energy: -85.961 Base-Backbone interact. energy: -1.161 local terms energy: -85.001483 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.291 (S_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: 278 Temperature: 0.900000 Total energy: -487.636676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.636676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.731425 (E_RNA) where: Base-Base interactions energy: -331.308 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.001 local terms energy: -156.422441 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.095 (S_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: 278 Temperature: 0.950000 Total energy: -485.692384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.692384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.703796 (E_RNA) where: Base-Base interactions energy: -336.312 where: short stacking energy: -152.847 Base-Backbone interact. energy: -1.034 local terms energy: -148.357585 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.011 (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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -477.144475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.144475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.186792 (E_RNA) where: Base-Base interactions energy: -328.758 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.054 local terms energy: -148.374492 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.042 (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: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -464.115929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.115929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.125885 (E_RNA) where: Base-Base interactions energy: -320.165 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.900 local terms energy: -143.061430 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.010 (S_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: 278 Temperature: 1.100000 Total energy: -412.189159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.189159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.238984 (E_RNA) where: Base-Base interactions energy: -281.537 where: short stacking energy: -138.125 Base-Backbone interact. energy: 0.496 local terms energy: -131.198328 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -408.297471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.297471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.363092 (E_RNA) where: Base-Base interactions energy: -278.644 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.926 local terms energy: -128.793733 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -396.228356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.228356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.414750 (E_RNA) where: Base-Base interactions energy: -268.394 where: short stacking energy: -117.223 Base-Backbone interact. energy: -0.134 local terms energy: -127.886821 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -312.551108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.551108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.589925 (E_RNA) where: Base-Base interactions energy: -203.505 where: short stacking energy: -88.693 Base-Backbone interact. energy: -0.723 local terms energy: -108.361118 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.039 (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: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -327.026255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.026255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.230458 (E_RNA) where: Base-Base interactions energy: -224.069 where: short stacking energy: -104.537 Base-Backbone interact. energy: -0.444 local terms energy: -102.717790 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -294.468813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.468813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.468813 (E_RNA) where: Base-Base interactions energy: -196.327 where: short stacking energy: -100.268 Base-Backbone interact. energy: -0.024 local terms energy: -98.118088 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -491.249172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.249172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.249172 (E_RNA) where: Base-Base interactions energy: -334.246 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.001 local terms energy: -157.002464 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -471.818328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.818328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.866412 (E_RNA) where: Base-Base interactions energy: -321.758 where: short stacking energy: -149.508 Base-Backbone interact. energy: -0.011 local terms energy: -150.097746 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.048 (S_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: 279 Temperature: 1.000000 Total energy: -473.047354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.047354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.105437 (E_RNA) where: Base-Base interactions energy: -323.489 where: short stacking energy: -148.364 Base-Backbone interact. energy: -0.867 local terms energy: -148.749556 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.058 (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: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -472.848150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.848150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.863363 (E_RNA) where: Base-Base interactions energy: -328.492 where: short stacking energy: -148.188 Base-Backbone interact. energy: 0.115 local terms energy: -144.485845 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.015 (S_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: 279 Temperature: 1.100000 Total energy: -425.501231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.501231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.529386 (E_RNA) where: Base-Base interactions energy: -285.974 where: short stacking energy: -134.371 Base-Backbone interact. energy: -0.058 local terms energy: -139.497390 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.028 (S_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: 279 Temperature: 1.150000 Total energy: -395.014732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.014732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.036864 (E_RNA) where: Base-Base interactions energy: -271.366 where: short stacking energy: -114.378 Base-Backbone interact. energy: -0.017 local terms energy: -123.654531 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 0.022 (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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -392.068226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.068226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.171744 (E_RNA) where: Base-Base interactions energy: -259.612 where: short stacking energy: -117.189 Base-Backbone interact. energy: -0.147 local terms energy: -132.413183 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.104 (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: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -323.924621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.924621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.312697 (E_RNA) where: Base-Base interactions energy: -209.794 where: short stacking energy: -91.758 Base-Backbone interact. energy: -0.276 local terms energy: -114.242796 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.388 (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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -282.009171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.009171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.324214 (E_RNA) where: Base-Base interactions energy: -184.725 where: short stacking energy: -78.414 Base-Backbone interact. energy: -0.255 local terms energy: -97.344309 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.315 (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: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -287.210894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.210894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.301736 (E_RNA) where: Base-Base interactions energy: -187.130 where: short stacking energy: -87.672 Base-Backbone interact. energy: -0.316 local terms energy: -99.855742 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -482.567849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.567849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.596590 (E_RNA) where: Base-Base interactions energy: -322.099 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.001 local terms energy: -160.497015 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -481.119142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.119142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.147767 (E_RNA) where: Base-Base interactions energy: -322.320 where: short stacking energy: -149.864 Base-Backbone interact. energy: -1.531 local terms energy: -157.296222 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.029 (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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -479.298580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.298580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.298580 (E_RNA) where: Base-Base interactions energy: -333.705 where: short stacking energy: -157.174 Base-Backbone interact. energy: -1.280 local terms energy: -144.313394 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -468.380522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.380522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.669777 (E_RNA) where: Base-Base interactions energy: -317.122 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.613 local terms energy: -150.934897 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -49.015 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -407.948826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.948826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.004173 (E_RNA) where: Base-Base interactions energy: -279.107 where: short stacking energy: -130.753 Base-Backbone interact. energy: 1.760 local terms energy: -130.656789 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.055 (S_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: 280 Temperature: 1.150000 Total energy: -361.084890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.084890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.160618 (E_RNA) where: Base-Base interactions energy: -239.320 where: short stacking energy: -109.180 Base-Backbone interact. energy: -0.482 local terms energy: -121.359491 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. 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: -397.144469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.144469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.197511 (E_RNA) where: Base-Base interactions energy: -271.833 where: short stacking energy: -122.318 Base-Backbone interact. energy: 0.521 local terms energy: -125.885179 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.053 (S_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: 280 Temperature: 1.250000 Total energy: -315.611692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.611692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.769875 (E_RNA) where: Base-Base interactions energy: -208.518 where: short stacking energy: -94.384 Base-Backbone interact. energy: -0.282 local terms energy: -106.969858 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.158 (S_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: 280 Temperature: 1.300000 Total energy: -320.272681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.272681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.292188 (E_RNA) where: Base-Base interactions energy: -213.700 where: short stacking energy: -104.671 Base-Backbone interact. energy: -0.935 local terms energy: -105.657754 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.020 (S_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: 280 Temperature: 1.350000 Total energy: -307.286263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.286263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.398565 (E_RNA) where: Base-Base interactions energy: -188.017 where: short stacking energy: -81.332 Base-Backbone interact. energy: -0.164 local terms energy: -119.216804 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -486.841413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.841413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.008976 (E_RNA) where: Base-Base interactions energy: -329.927 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.465 local terms energy: -156.616932 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.168 (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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -480.109002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.109002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.127516 (E_RNA) where: Base-Base interactions energy: -331.700 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.015 local terms energy: -148.412183 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -487.078296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.078296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.143639 (E_RNA) where: Base-Base interactions energy: -333.293 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.102 local terms energy: -153.748834 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -47.920 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -461.437731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.437731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.517096 (E_RNA) where: Base-Base interactions energy: -329.879 where: short stacking energy: -154.295 Base-Backbone interact. energy: -1.582 local terms energy: -130.056103 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.079 (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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -432.628201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.628201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.881186 (E_RNA) where: Base-Base interactions energy: -279.667 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.093 local terms energy: -153.121712 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -43.454 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -389.596388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.596388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.739797 (E_RNA) where: Base-Base interactions energy: -256.817 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.102 local terms energy: -132.820248 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.143 (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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -357.255332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.255332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.412710 (E_RNA) where: Base-Base interactions energy: -238.633 where: short stacking energy: -104.163 Base-Backbone interact. energy: -0.411 local terms energy: -118.368918 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 0.157 (S_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: 281 Temperature: 1.250000 Total energy: -353.107651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.107651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.520498 (E_RNA) where: Base-Base interactions energy: -229.720 where: short stacking energy: -108.632 Base-Backbone interact. energy: -0.138 local terms energy: -123.662576 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.413 (S_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: 281 Temperature: 1.300000 Total energy: -304.339679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.339679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.364640 (E_RNA) where: Base-Base interactions energy: -195.569 where: short stacking energy: -95.009 Base-Backbone interact. energy: 0.425 local terms energy: -109.220664 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.025 (S_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: 281 Temperature: 1.350000 Total energy: -268.102119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.102119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.110512 (E_RNA) where: Base-Base interactions energy: -163.887 where: short stacking energy: -67.775 Base-Backbone interact. energy: -0.239 local terms energy: -103.984934 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -483.058116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.058116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.058116 (E_RNA) where: Base-Base interactions energy: -325.618 where: short stacking energy: -145.910 Base-Backbone interact. energy: -0.702 local terms energy: -156.737959 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -483.778285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.778285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.805126 (E_RNA) where: Base-Base interactions energy: -325.559 where: short stacking energy: -150.349 Base-Backbone interact. energy: -1.009 local terms energy: -157.236604 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -480.558313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.558313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.577384 (E_RNA) where: Base-Base interactions energy: -335.381 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.291 local terms energy: -144.905890 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -467.005648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.005648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.052540 (E_RNA) where: Base-Base interactions energy: -319.080 where: short stacking energy: -144.556 Base-Backbone interact. energy: -1.392 local terms energy: -146.580679 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.047 (S_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: 282 Temperature: 1.100000 Total energy: -421.029897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.029897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.073277 (E_RNA) where: Base-Base interactions energy: -284.701 where: short stacking energy: -138.144 Base-Backbone interact. energy: -0.312 local terms energy: -136.060035 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -394.663723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.663723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.707901 (E_RNA) where: Base-Base interactions energy: -264.294 where: short stacking energy: -117.451 Base-Backbone interact. energy: 0.120 local terms energy: -130.533773 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.044 (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: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -346.400619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.400619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.617795 (E_RNA) where: Base-Base interactions energy: -228.629 where: short stacking energy: -101.305 Base-Backbone interact. energy: -0.134 local terms energy: -117.854940 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.217 (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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -346.121213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.121213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.248143 (E_RNA) where: Base-Base interactions energy: -232.738 where: short stacking energy: -104.061 Base-Backbone interact. energy: 0.439 local terms energy: -113.948164 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -270.371710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.371710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.371710 (E_RNA) where: Base-Base interactions energy: -172.378 where: short stacking energy: -72.094 Base-Backbone interact. energy: 2.099 local terms energy: -100.092977 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -302.601759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.601759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.905197 (E_RNA) where: Base-Base interactions energy: -195.776 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.764 local terms energy: -106.365591 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -14.229 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -495.838679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.838679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.850687 (E_RNA) where: Base-Base interactions energy: -340.156 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.008 local terms energy: -155.687090 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.012 (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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -481.144357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.144357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.275415 (E_RNA) where: Base-Base interactions energy: -336.519 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.282 local terms energy: -144.474173 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.131 (S_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: 283 Temperature: 1.000000 Total energy: -477.062294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.062294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.113595 (E_RNA) where: Base-Base interactions energy: -322.603 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.774 local terms energy: -153.735864 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.051 (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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -469.782229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.782229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.799149 (E_RNA) where: Base-Base interactions energy: -322.212 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.001 local terms energy: -147.586133 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.017 (S_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: 283 Temperature: 1.100000 Total energy: -439.920303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.920303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.019547 (E_RNA) where: Base-Base interactions energy: -302.742 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.043 local terms energy: -137.234753 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.099 (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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -404.934409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.934409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.009223 (E_RNA) where: Base-Base interactions energy: -277.199 where: short stacking energy: -126.315 Base-Backbone interact. energy: -0.107 local terms energy: -127.703173 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -361.114871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.114871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.353929 (E_RNA) where: Base-Base interactions energy: -235.383 where: short stacking energy: -112.140 Base-Backbone interact. energy: 0.211 local terms energy: -126.182229 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -30.359 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -300.968292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.968292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.122658 (E_RNA) where: Base-Base interactions energy: -190.495 where: short stacking energy: -92.751 Base-Backbone interact. energy: -0.202 local terms energy: -110.425670 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -344.254594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.254594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.638040 (E_RNA) where: Base-Base interactions energy: -233.677 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.113 local terms energy: -110.848781 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -31.261 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -287.839183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.839183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.897706 (E_RNA) where: Base-Base interactions energy: -202.915 where: short stacking energy: -85.741 Base-Backbone interact. energy: 2.387 local terms energy: -87.369718 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.059 (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: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -482.273539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.273539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.331698 (E_RNA) where: Base-Base interactions energy: -329.288 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.009 local terms energy: -153.034357 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.058 (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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -485.888642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.888642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.045027 (E_RNA) where: Base-Base interactions energy: -333.498 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.860 local terms energy: -151.687168 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.156 (S_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: 284 Temperature: 1.000000 Total energy: -479.461385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.461385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.498929 (E_RNA) where: Base-Base interactions energy: -328.362 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.056 local terms energy: -151.080806 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -462.876373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.876373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.876373 (E_RNA) where: Base-Base interactions energy: -319.905 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.072 local terms energy: -142.899438 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -461.332408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.332408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.497345 (E_RNA) where: Base-Base interactions energy: -316.695 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.445 local terms energy: -144.357355 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.165 (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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -430.767662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.767662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.795217 (E_RNA) where: Base-Base interactions energy: -301.607 where: short stacking energy: -137.794 Base-Backbone interact. energy: -0.865 local terms energy: -128.323603 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.028 (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: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -370.173567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.173567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.234797 (E_RNA) where: Base-Base interactions energy: -254.508 where: short stacking energy: -109.114 Base-Backbone interact. energy: -0.690 local terms energy: -115.037085 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -339.280489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.280489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.398646 (E_RNA) where: Base-Base interactions energy: -225.178 where: short stacking energy: -105.307 Base-Backbone interact. energy: -0.085 local terms energy: -114.135358 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.118 (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: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -292.798752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.798752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.896422 (E_RNA) where: Base-Base interactions energy: -183.636 where: short stacking energy: -80.504 Base-Backbone interact. energy: -0.511 local terms energy: -108.749806 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -331.961143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.961143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.968834 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -94.711 Base-Backbone interact. energy: -0.285 local terms energy: -104.563837 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -497.092759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.092759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.092759 (E_RNA) where: Base-Base interactions energy: -340.016 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.315 local terms energy: -156.762345 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -486.613568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.621178 (E_RNA) where: Base-Base interactions energy: -335.649 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.283 local terms energy: -150.689650 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.008 (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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -478.551614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.551614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.561005 (E_RNA) where: Base-Base interactions energy: -336.552 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.099 local terms energy: -141.909178 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -456.704927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.704927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.711135 (E_RNA) where: Base-Base interactions energy: -327.792 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.135 local terms energy: -128.783307 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -454.623613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.623613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.635470 (E_RNA) where: Base-Base interactions energy: -316.612 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.202 local terms energy: -137.821796 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.012 (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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -429.027131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.027131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.321646 (E_RNA) where: Base-Base interactions energy: -289.395 where: short stacking energy: -140.105 Base-Backbone interact. energy: -1.760 local terms energy: -138.166598 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.295 (S_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: 285 Temperature: 1.200000 Total energy: -356.216781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.216781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.396427 (E_RNA) where: Base-Base interactions energy: -240.178 where: short stacking energy: -110.920 Base-Backbone interact. energy: -0.417 local terms energy: -115.801359 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.180 (S_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: 285 Temperature: 1.250000 Total energy: -318.279430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.279430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.279430 (E_RNA) where: Base-Base interactions energy: -208.676 where: short stacking energy: -89.424 Base-Backbone interact. energy: -2.807 local terms energy: -106.796815 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -326.530117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.530117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.546721 (E_RNA) where: Base-Base interactions energy: -211.621 where: short stacking energy: -98.979 Base-Backbone interact. energy: -0.111 local terms energy: -114.814772 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.017 (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: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -303.907237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.907237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.015044 (E_RNA) where: Base-Base interactions energy: -204.540 where: short stacking energy: -92.676 Base-Backbone interact. energy: -0.004 local terms energy: -99.471286 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.108 (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: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -490.990271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.990271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.287923 (E_RNA) where: Base-Base interactions energy: -333.874 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.320 local terms energy: -157.093749 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -489.027177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.027177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.118929 (E_RNA) where: Base-Base interactions energy: -338.096 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.010 local terms energy: -151.013450 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.092 (S_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: 286 Temperature: 1.000000 Total energy: -472.649475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.649475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.690609 (E_RNA) where: Base-Base interactions energy: -319.692 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.278 local terms energy: -152.720859 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.041 (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: 286 Temperature: 1.050000 Total energy: -466.155504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.155504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.255471 (E_RNA) where: Base-Base interactions energy: -323.214 where: short stacking energy: -147.996 Base-Backbone interact. energy: 0.552 local terms energy: -143.593434 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -44.038 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: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -442.409418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.409418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.451973 (E_RNA) where: Base-Base interactions energy: -292.153 where: short stacking energy: -128.572 Base-Backbone interact. energy: -0.013 local terms energy: -150.286519 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -451.180753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.180753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.180753 (E_RNA) where: Base-Base interactions energy: -323.708 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.784 local terms energy: -126.689375 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -361.473055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.473055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.486268 (E_RNA) where: Base-Base interactions energy: -228.030 where: short stacking energy: -105.548 Base-Backbone interact. energy: -0.823 local terms energy: -132.633520 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -341.466784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.466784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.535062 (E_RNA) where: Base-Base interactions energy: -236.412 where: short stacking energy: -101.518 Base-Backbone interact. energy: -0.187 local terms energy: -104.936669 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -329.210111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.210111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.295384 (E_RNA) where: Base-Base interactions energy: -229.978 where: short stacking energy: -103.006 Base-Backbone interact. energy: 0.307 local terms energy: -99.624007 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.085 (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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -310.600697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.600697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.903628 (E_RNA) where: Base-Base interactions energy: -210.812 where: short stacking energy: -99.112 Base-Backbone interact. energy: -0.263 local terms energy: -99.829164 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -20.750 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: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -492.204822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.204822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.244591 (E_RNA) where: Base-Base interactions energy: -333.314 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.515 local terms energy: -158.415452 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.040 (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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -482.219355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.219355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.257863 (E_RNA) where: Base-Base interactions energy: -334.922 where: short stacking energy: -155.214 Base-Backbone interact. energy: 0.388 local terms energy: -147.724258 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.039 (S_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: 287 Temperature: 1.000000 Total energy: -471.189313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.189313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.205784 (E_RNA) where: Base-Base interactions energy: -324.113 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.255 local terms energy: -146.837869 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -464.163950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.163950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.232333 (E_RNA) where: Base-Base interactions energy: -321.527 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.057 local terms energy: -142.647831 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -435.368734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.368734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.386232 (E_RNA) where: Base-Base interactions energy: -303.721 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.112 local terms energy: -131.553385 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.017 (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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -454.143395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.143395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.314063 (E_RNA) where: Base-Base interactions energy: -320.760 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.011 local terms energy: -133.542788 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -353.242650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.242650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.349938 (E_RNA) where: Base-Base interactions energy: -229.598 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.210 local terms energy: -123.541373 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.107 (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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -346.338030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.338030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.582909 (E_RNA) where: Base-Base interactions energy: -222.133 where: short stacking energy: -106.676 Base-Backbone interact. energy: -0.187 local terms energy: -124.262730 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -324.721963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.721963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.097885 (E_RNA) where: Base-Base interactions energy: -208.133 where: short stacking energy: -94.468 Base-Backbone interact. energy: -0.132 local terms energy: -116.832910 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -26.092 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: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -303.504075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.504075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.504075 (E_RNA) where: Base-Base interactions energy: -191.904 where: short stacking energy: -88.592 Base-Backbone interact. energy: -1.187 local terms energy: -110.413553 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -489.091656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.091656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.102047 (E_RNA) where: Base-Base interactions energy: -331.372 where: short stacking energy: -151.153 Base-Backbone interact. energy: -1.176 local terms energy: -156.554424 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.010 (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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -481.331050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.331050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.424931 (E_RNA) where: Base-Base interactions energy: -332.293 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.052 local terms energy: -149.080016 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.094 (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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -466.543454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.543454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.644180 (E_RNA) where: Base-Base interactions energy: -323.720 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.664 local terms energy: -142.259927 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -476.845837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.845837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.945145 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.614 local terms energy: -146.322414 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.099 (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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -442.707406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.707406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.801426 (E_RNA) where: Base-Base interactions energy: -306.890 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.014 local terms energy: -135.897108 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.094 (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: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -405.664130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.664130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.989004 (E_RNA) where: Base-Base interactions energy: -262.916 where: short stacking energy: -120.293 Base-Backbone interact. energy: 0.603 local terms energy: -143.675650 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.325 (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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -397.461202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.461202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.461202 (E_RNA) where: Base-Base interactions energy: -268.049 where: short stacking energy: -126.934 Base-Backbone interact. energy: 0.003 local terms energy: -129.415112 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -325.986829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.986829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.301731 (E_RNA) where: Base-Base interactions energy: -205.972 where: short stacking energy: -90.975 Base-Backbone interact. energy: -0.224 local terms energy: -120.106210 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.315 (S_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: 288 Temperature: 1.300000 Total energy: -313.568774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.568774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.817855 (E_RNA) where: Base-Base interactions energy: -210.697 where: short stacking energy: -96.754 Base-Backbone interact. energy: 0.110 local terms energy: -103.231345 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -17.224 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -292.857076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.857076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.961784 (E_RNA) where: Base-Base interactions energy: -191.476 where: short stacking energy: -82.891 Base-Backbone interact. energy: -0.635 local terms energy: -100.851147 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -492.122896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.122896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.226859 (E_RNA) where: Base-Base interactions energy: -335.552 where: short stacking energy: -144.607 Base-Backbone interact. energy: 0.478 local terms energy: -157.153437 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.104 (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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -477.199364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.199364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.342138 (E_RNA) where: Base-Base interactions energy: -328.584 where: short stacking energy: -147.421 Base-Backbone interact. energy: 0.098 local terms energy: -148.855787 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.143 (S_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: 289 Temperature: 1.000000 Total energy: -473.999251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.999251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.186907 (E_RNA) where: Base-Base interactions energy: -326.530 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.270 local terms energy: -147.386070 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -473.363319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.363319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.526290 (E_RNA) where: Base-Base interactions energy: -328.329 where: short stacking energy: -154.589 Base-Backbone interact. energy: 1.174 local terms energy: -146.371107 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.163 (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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -445.687715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.687715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.705441 (E_RNA) where: Base-Base interactions energy: -318.225 where: short stacking energy: -135.751 Base-Backbone interact. energy: -0.164 local terms energy: -127.316641 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.018 (S_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: 289 Temperature: 1.150000 Total energy: -401.606718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.606718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.766499 (E_RNA) where: Base-Base interactions energy: -267.060 where: short stacking energy: -125.866 Base-Backbone interact. energy: -0.125 local terms energy: -134.582126 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.160 (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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -423.916560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.916560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.920684 (E_RNA) where: Base-Base interactions energy: -296.899 where: short stacking energy: -126.584 Base-Backbone interact. energy: -0.005 local terms energy: -127.016115 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.004 (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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -331.057431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.057431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.118622 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -105.135 Base-Backbone interact. energy: -0.316 local terms energy: -101.446841 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 0.061 (S_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: 289 Temperature: 1.300000 Total energy: -289.238122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.238122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.324973 (E_RNA) where: Base-Base interactions energy: -185.163 where: short stacking energy: -88.263 Base-Backbone interact. energy: 1.943 local terms energy: -106.105089 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -291.692894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.692894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.923411 (E_RNA) where: Base-Base interactions energy: -180.203 where: short stacking energy: -84.298 Base-Backbone interact. energy: 0.549 local terms energy: -112.269450 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -486.221093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.221093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.241366 (E_RNA) where: Base-Base interactions energy: -328.492 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.311 local terms energy: -157.438533 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -480.749357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.749357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.871686 (E_RNA) where: Base-Base interactions energy: -326.966 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.158 local terms energy: -153.747136 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.122 (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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -467.462633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.462633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.576839 (E_RNA) where: Base-Base interactions energy: -321.031 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.016 local terms energy: -146.530185 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -469.708243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.708243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.711811 (E_RNA) where: Base-Base interactions energy: -320.107 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.020 local terms energy: -149.584315 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.004 (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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -454.612093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.623584 (E_RNA) where: Base-Base interactions energy: -312.851 where: short stacking energy: -135.829 Base-Backbone interact. energy: -1.272 local terms energy: -140.500747 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.011 (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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -407.935234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.935234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.935234 (E_RNA) where: Base-Base interactions energy: -277.128 where: short stacking energy: -128.685 Base-Backbone interact. energy: -0.778 local terms energy: -130.029841 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -388.828478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.828478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.949559 (E_RNA) where: Base-Base interactions energy: -270.559 where: short stacking energy: -121.466 Base-Backbone interact. energy: -0.051 local terms energy: -118.339639 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.121 (S_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: 290 Temperature: 1.250000 Total energy: -333.096069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.096069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.381140 (E_RNA) where: Base-Base interactions energy: -209.889 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.169 local terms energy: -123.323550 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -286.045359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.045359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.154073 (E_RNA) where: Base-Base interactions energy: -188.580 where: short stacking energy: -82.874 Base-Backbone interact. energy: -0.076 local terms energy: -97.498310 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.109 (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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -278.066714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.066714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.200711 (E_RNA) where: Base-Base interactions energy: -186.866 where: short stacking energy: -84.244 Base-Backbone interact. energy: 0.051 local terms energy: -91.386385 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.134 (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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -500.408849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.408849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464077 (E_RNA) where: Base-Base interactions energy: -345.186 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.003 local terms energy: -155.274153 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.055 (S_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: 291 Temperature: 0.950000 Total energy: -494.474733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.474733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.505084 (E_RNA) where: Base-Base interactions energy: -338.392 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.017 local terms energy: -156.096267 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -470.913694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.913694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.929034 (E_RNA) where: Base-Base interactions energy: -323.608 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.119 local terms energy: -147.201559 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.015 (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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -465.273098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.273098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.377000 (E_RNA) where: Base-Base interactions energy: -316.311 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.176 local terms energy: -148.890166 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.104 (S_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: 291 Temperature: 1.100000 Total energy: -458.389292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.389292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.447548 (E_RNA) where: Base-Base interactions energy: -316.430 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.584 local terms energy: -141.433266 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.058 (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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -392.865182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.865182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.039638 (E_RNA) where: Base-Base interactions energy: -269.053 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.136 local terms energy: -123.850688 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -25.835 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: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -405.702639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.702639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.802886 (E_RNA) where: Base-Base interactions energy: -274.800 where: short stacking energy: -128.884 Base-Backbone interact. energy: -1.051 local terms energy: -129.951320 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -39.485 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -392.997574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.997574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.061749 (E_RNA) where: Base-Base interactions energy: -277.222 where: short stacking energy: -125.472 Base-Backbone interact. energy: -0.147 local terms energy: -115.692432 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.064 (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: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -294.823345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.823345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.842265 (E_RNA) where: Base-Base interactions energy: -194.654 where: short stacking energy: -99.249 Base-Backbone interact. energy: -0.167 local terms energy: -100.021014 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 0.019 (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: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -273.760489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.760489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.825379 (E_RNA) where: Base-Base interactions energy: -174.510 where: short stacking energy: -75.272 Base-Backbone interact. energy: 0.114 local terms energy: -99.428562 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -12.436 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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -490.524180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.524180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.569023 (E_RNA) where: Base-Base interactions energy: -330.137 where: short stacking energy: -148.213 Base-Backbone interact. energy: -1.194 local terms energy: -159.237254 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.045 (S_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: 292 Temperature: 0.950000 Total energy: -489.910053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.910053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.931704 (E_RNA) where: Base-Base interactions energy: -335.218 where: short stacking energy: -153.166 Base-Backbone interact. energy: 0.692 local terms energy: -155.406047 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.022 (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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -476.199793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.199793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.276003 (E_RNA) where: Base-Base interactions energy: -328.934 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.597 local terms energy: -146.744372 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.076 (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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -469.920057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.920057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.922968 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.004 local terms energy: -150.690367 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.003 (S_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: 292 Temperature: 1.100000 Total energy: -453.330233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.330233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.508110 (E_RNA) where: Base-Base interactions energy: -315.712 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.367 local terms energy: -137.429102 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -396.633472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.633472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.654627 (E_RNA) where: Base-Base interactions energy: -273.263 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.166 local terms energy: -123.225902 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.021 (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: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -379.497746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.497746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.574551 (E_RNA) where: Base-Base interactions energy: -260.437 where: short stacking energy: -118.665 Base-Backbone interact. energy: -1.121 local terms energy: -118.015830 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.077 (S_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: 292 Temperature: 1.250000 Total energy: -359.205432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.205432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.328738 (E_RNA) where: Base-Base interactions energy: -241.787 where: short stacking energy: -100.748 Base-Backbone interact. energy: 0.387 local terms energy: -117.928612 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -296.297462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.297462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.680643 (E_RNA) where: Base-Base interactions energy: -197.417 where: short stacking energy: -92.773 Base-Backbone interact. energy: 0.108 local terms energy: -99.371021 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -21.898 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: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -273.535418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.535418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.670630 (E_RNA) where: Base-Base interactions energy: -182.937 where: short stacking energy: -78.390 Base-Backbone interact. energy: -1.283 local terms energy: -89.450704 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -480.222747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.222747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.240562 (E_RNA) where: Base-Base interactions energy: -329.203 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.018 local terms energy: -151.020044 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.018 (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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -489.416251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.416251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.445779 (E_RNA) where: Base-Base interactions energy: -340.562 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.618 local terms energy: -148.265283 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -473.847785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.847785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.900839 (E_RNA) where: Base-Base interactions energy: -322.371 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.001 local terms energy: -151.529220 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.053 (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: 293 Temperature: 1.050000 Total energy: -467.527961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.527961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.636484 (E_RNA) where: Base-Base interactions energy: -328.909 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.135 local terms energy: -138.593261 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -413.208487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.208487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.321465 (E_RNA) where: Base-Base interactions energy: -295.969 where: short stacking energy: -135.119 Base-Backbone interact. energy: -0.658 local terms energy: -116.694258 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -407.068850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.068850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.128316 (E_RNA) where: Base-Base interactions energy: -273.676 where: short stacking energy: -115.446 Base-Backbone interact. energy: -0.368 local terms energy: -133.084804 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.059 (S_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: 293 Temperature: 1.200000 Total energy: -396.297156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.297156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.404126 (E_RNA) where: Base-Base interactions energy: -284.366 where: short stacking energy: -133.927 Base-Backbone interact. energy: -0.533 local terms energy: -111.504646 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.107 (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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -381.280986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.280986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.283999 (E_RNA) where: Base-Base interactions energy: -254.225 where: short stacking energy: -118.749 Base-Backbone interact. energy: 1.241 local terms energy: -128.300709 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.003 (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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -275.234442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.234442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.292160 (E_RNA) where: Base-Base interactions energy: -176.446 where: short stacking energy: -68.017 Base-Backbone interact. energy: -1.347 local terms energy: -97.499734 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.058 (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: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -273.720201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.720201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.758141 (E_RNA) where: Base-Base interactions energy: -180.154 where: short stacking energy: -81.352 Base-Backbone interact. energy: -0.371 local terms energy: -93.233555 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.038 (S_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: 294 Temperature: 0.900000 Total energy: -488.120633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.120633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.140636 (E_RNA) where: Base-Base interactions energy: -329.924 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.478 local terms energy: -157.738615 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -488.766285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.766285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.830740 (E_RNA) where: Base-Base interactions energy: -335.930 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.092 local terms energy: -152.808997 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.064 (S_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: 294 Temperature: 1.000000 Total energy: -482.407910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.407910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.407910 (E_RNA) where: Base-Base interactions energy: -329.954 where: short stacking energy: -146.786 Base-Backbone interact. energy: -0.044 local terms energy: -152.410766 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -450.032260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.032260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.193307 (E_RNA) where: Base-Base interactions energy: -305.474 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.453 local terms energy: -144.266459 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -425.950285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.950285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.258814 (E_RNA) where: Base-Base interactions energy: -289.389 where: short stacking energy: -139.813 Base-Backbone interact. energy: -0.068 local terms energy: -136.801413 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -40.026 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -409.322364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.322364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.541404 (E_RNA) where: Base-Base interactions energy: -285.416 where: short stacking energy: -130.224 Base-Backbone interact. energy: 3.611 local terms energy: -127.736476 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.219 (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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -381.111243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.111243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.439528 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -114.410 Base-Backbone interact. energy: -0.640 local terms energy: -132.011354 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -32.891 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -397.568981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.568981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.810278 (E_RNA) where: Base-Base interactions energy: -268.712 where: short stacking energy: -130.086 Base-Backbone interact. energy: -0.281 local terms energy: -128.816948 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.241 (S_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: 294 Temperature: 1.300000 Total energy: -315.546966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.546966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.550618 (E_RNA) where: Base-Base interactions energy: -204.791 where: short stacking energy: -92.196 Base-Backbone interact. energy: -0.224 local terms energy: -110.535360 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -278.029159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.029159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.092063 (E_RNA) where: Base-Base interactions energy: -191.200 where: short stacking energy: -83.950 Base-Backbone interact. energy: -0.768 local terms energy: -86.123833 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 0.063 (S_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: 295 Temperature: 0.900000 Total energy: -492.804992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.804992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.816230 (E_RNA) where: Base-Base interactions energy: -336.251 where: short stacking energy: -156.944 Base-Backbone interact. energy: 0.431 local terms energy: -156.996736 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -478.370337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.370337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.433755 (E_RNA) where: Base-Base interactions energy: -333.058 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.150 local terms energy: -145.225846 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 0.063 (S_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: 295 Temperature: 1.000000 Total energy: -475.526720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.526720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.526720 (E_RNA) where: Base-Base interactions energy: -329.946 where: short stacking energy: -151.943 Base-Backbone interact. energy: -0.982 local terms energy: -144.598459 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -428.967224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.967224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.974538 (E_RNA) where: Base-Base interactions energy: -291.490 where: short stacking energy: -137.964 Base-Backbone interact. energy: -0.041 local terms energy: -137.443703 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. 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: -416.793348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.793348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.084396 (E_RNA) where: Base-Base interactions energy: -274.900 where: short stacking energy: -135.635 Base-Backbone interact. energy: -0.044 local terms energy: -142.140788 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -392.558226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.558226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.588073 (E_RNA) where: Base-Base interactions energy: -253.333 where: short stacking energy: -120.264 Base-Backbone interact. energy: -0.248 local terms energy: -139.006519 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.030 (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: 295 Temperature: 1.200000 Total energy: -397.000387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.000387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.705623 (E_RNA) where: Base-Base interactions energy: -268.372 where: short stacking energy: -124.760 Base-Backbone interact. energy: -1.864 local terms energy: -127.469807 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -28.586 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: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -332.445295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.445295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.539383 (E_RNA) where: Base-Base interactions energy: -209.800 where: short stacking energy: -97.763 Base-Backbone interact. energy: -0.110 local terms energy: -122.629688 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.094 (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: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -282.124163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.124163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.282459 (E_RNA) where: Base-Base interactions energy: -175.149 where: short stacking energy: -77.799 Base-Backbone interact. energy: -1.243 local terms energy: -105.890333 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.158 (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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -310.435307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.435307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.516786 (E_RNA) where: Base-Base interactions energy: -204.283 where: short stacking energy: -85.394 Base-Backbone interact. energy: -0.392 local terms energy: -105.842035 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.081 (S_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: 296 Temperature: 0.900000 Total energy: -488.098415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.098415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.204424 (E_RNA) where: Base-Base interactions energy: -338.132 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.073 local terms energy: -149.999141 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.106 (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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -488.711145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.711145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.798415 (E_RNA) where: Base-Base interactions energy: -329.691 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.504 local terms energy: -158.603237 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.087 (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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -477.114554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.114554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144015 (E_RNA) where: Base-Base interactions energy: -323.387 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.787 local terms energy: -152.970382 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -436.410017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.410017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.541928 (E_RNA) where: Base-Base interactions energy: -299.725 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.077 local terms energy: -136.740091 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.132 (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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -422.879582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.879582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.879582 (E_RNA) where: Base-Base interactions energy: -292.840 where: short stacking energy: -134.490 Base-Backbone interact. energy: -0.169 local terms energy: -129.871147 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -401.042492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.042492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.088301 (E_RNA) where: Base-Base interactions energy: -268.267 where: short stacking energy: -119.519 Base-Backbone interact. energy: -0.243 local terms energy: -132.577999 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -401.534615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.534615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.625081 (E_RNA) where: Base-Base interactions energy: -265.725 where: short stacking energy: -130.409 Base-Backbone interact. energy: -0.596 local terms energy: -135.303882 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.090 (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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -335.935019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.935019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.977173 (E_RNA) where: Base-Base interactions energy: -236.425 where: short stacking energy: -106.471 Base-Backbone interact. energy: -0.746 local terms energy: -98.805665 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.042 (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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -275.922850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.922850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.002793 (E_RNA) where: Base-Base interactions energy: -177.668 where: short stacking energy: -77.959 Base-Backbone interact. energy: -0.635 local terms energy: -97.699416 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -16.142 Dist. restrs. and SS energy: 0.080 (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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -299.282797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.282797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.302435 (E_RNA) where: Base-Base interactions energy: -200.847 where: short stacking energy: -81.863 Base-Backbone interact. energy: 3.471 local terms energy: -101.926347 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.020 (S_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: 297 Temperature: 0.900000 Total energy: -488.703814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.703814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.754889 (E_RNA) where: Base-Base interactions energy: -331.825 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.086 local terms energy: -156.844401 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.051 (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: 297 Temperature: 0.950000 Total energy: -480.337038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.337038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.656708 (E_RNA) where: Base-Base interactions energy: -332.821 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.017 local terms energy: -147.818508 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.320 (S_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: 297 Temperature: 1.000000 Total energy: -479.352384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.352384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.376358 (E_RNA) where: Base-Base interactions energy: -326.820 where: short stacking energy: -141.350 Base-Backbone interact. energy: -0.019 local terms energy: -152.537045 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.024 (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: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -413.363083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.363083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.383306 (E_RNA) where: Base-Base interactions energy: -277.073 where: short stacking energy: -130.985 Base-Backbone interact. energy: -0.116 local terms energy: -136.193674 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.020 (S_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: 297 Temperature: 1.100000 Total energy: -428.862828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.862828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.004233 (E_RNA) where: Base-Base interactions energy: -289.484 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.001 local terms energy: -139.518853 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 0.141 (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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -402.052648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.052648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.262257 (E_RNA) where: Base-Base interactions energy: -274.396 where: short stacking energy: -129.167 Base-Backbone interact. energy: 0.362 local terms energy: -128.228774 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -397.206067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.206067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.222139 (E_RNA) where: Base-Base interactions energy: -272.815 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.330 local terms energy: -124.076601 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.016 (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: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -344.608057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.608057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.610254 (E_RNA) where: Base-Base interactions energy: -242.660 where: short stacking energy: -104.086 Base-Backbone interact. energy: -1.032 local terms energy: -100.918892 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.002 (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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -272.924185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.924185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.043625 (E_RNA) where: Base-Base interactions energy: -177.354 where: short stacking energy: -64.336 Base-Backbone interact. energy: -0.893 local terms energy: -94.796788 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.119 (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: 297 Temperature: 1.350000 Total energy: -318.069366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.069366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.660124 (E_RNA) where: Base-Base interactions energy: -208.951 where: short stacking energy: -106.044 Base-Backbone interact. energy: 1.761 local terms energy: -111.470159 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.591 (S_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: 298 Temperature: 0.900000 Total energy: -481.701885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.701885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.178502 (E_RNA) where: Base-Base interactions energy: -324.201 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.051 local terms energy: -157.926692 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -486.975724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.975724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.409639 (E_RNA) where: Base-Base interactions energy: -330.891 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.244 local terms energy: -156.275397 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.434 (S_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: 298 Temperature: 1.000000 Total energy: -478.535234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.535234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.621596 (E_RNA) where: Base-Base interactions energy: -330.679 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.294 local terms energy: -147.649285 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -418.573599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.573599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.612676 (E_RNA) where: Base-Base interactions energy: -282.671 where: short stacking energy: -122.009 Base-Backbone interact. energy: -0.106 local terms energy: -135.835595 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -408.248812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.248812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.265528 (E_RNA) where: Base-Base interactions energy: -276.876 where: short stacking energy: -122.108 Base-Backbone interact. energy: 1.270 local terms energy: -132.659894 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.017 (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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -412.531495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.531495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.607004 (E_RNA) where: Base-Base interactions energy: -285.307 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.047 local terms energy: -127.253159 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. 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: -399.287482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.287482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.313813 (E_RNA) where: Base-Base interactions energy: -273.563 where: short stacking energy: -122.114 Base-Backbone interact. energy: -0.056 local terms energy: -125.694794 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.026 (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: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -340.600698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.600698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.803871 (E_RNA) where: Base-Base interactions energy: -223.878 where: short stacking energy: -115.489 Base-Backbone interact. energy: -0.023 local terms energy: -116.902672 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.203 (S_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: 298 Temperature: 1.300000 Total energy: -283.572619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.572619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.717067 (E_RNA) where: Base-Base interactions energy: -187.088 where: short stacking energy: -85.134 Base-Backbone interact. energy: -0.538 local terms energy: -96.091019 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.144 (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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -274.831484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.831484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.980895 (E_RNA) where: Base-Base interactions energy: -179.324 where: short stacking energy: -83.257 Base-Backbone interact. energy: -1.303 local terms energy: -94.353930 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.149 (S_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: 299 Temperature: 0.900000 Total energy: -488.453572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.453572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.502593 (E_RNA) where: Base-Base interactions energy: -332.813 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.425 local terms energy: -155.264441 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.049 (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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -485.531206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.531206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.681863 (E_RNA) where: Base-Base interactions energy: -332.778 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.030 local terms energy: -152.874111 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.151 (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: 299 Temperature: 1.000000 Total energy: -465.761891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.761891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.820860 (E_RNA) where: Base-Base interactions energy: -329.632 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.882 local terms energy: -135.307220 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -416.810416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.810416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.945039 (E_RNA) where: Base-Base interactions energy: -274.708 where: short stacking energy: -123.504 Base-Backbone interact. energy: -0.015 local terms energy: -142.222261 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -408.507226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.507226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.517313 (E_RNA) where: Base-Base interactions energy: -284.316 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.224 local terms energy: -123.977280 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -416.445109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.445109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.675470 (E_RNA) where: Base-Base interactions energy: -282.362 where: short stacking energy: -128.231 Base-Backbone interact. energy: 0.271 local terms energy: -134.584484 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -393.834721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.834721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.922527 (E_RNA) where: Base-Base interactions energy: -266.498 where: short stacking energy: -115.977 Base-Backbone interact. energy: -0.019 local terms energy: -127.405034 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.088 (S_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: -339.271596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.271596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.271596 (E_RNA) where: Base-Base interactions energy: -233.732 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.232 local terms energy: -105.307060 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -288.470605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.470605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.509986 (E_RNA) where: Base-Base interactions energy: -190.557 where: short stacking energy: -86.955 Base-Backbone interact. energy: 0.813 local terms energy: -98.765841 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.039 (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: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -274.723099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.723099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.784560 (E_RNA) where: Base-Base interactions energy: -180.032 where: short stacking energy: -81.668 Base-Backbone interact. energy: -0.254 local terms energy: -94.498903 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.061 (S_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: 300 Temperature: 0.900000 Total energy: -483.589454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.589454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.609048 (E_RNA) where: Base-Base interactions energy: -333.281 where: short stacking energy: -149.173 Base-Backbone interact. energy: -0.176 local terms energy: -150.152067 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -480.084142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.084142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.095745 (E_RNA) where: Base-Base interactions energy: -323.817 where: short stacking energy: -146.285 Base-Backbone interact. energy: -0.748 local terms energy: -155.530231 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.012 (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: 300 Temperature: 1.000000 Total energy: -476.305387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.305387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.354406 (E_RNA) where: Base-Base interactions energy: -331.259 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.167 local terms energy: -144.928680 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -416.550375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.550375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.672956 (E_RNA) where: Base-Base interactions energy: -270.227 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.001 local terms energy: -146.444382 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.123 (S_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: 300 Temperature: 1.100000 Total energy: -419.754427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.754427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.768439 (E_RNA) where: Base-Base interactions energy: -281.241 where: short stacking energy: -131.331 Base-Backbone interact. energy: 0.294 local terms energy: -138.821373 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.014 (S_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: 300 Temperature: 1.150000 Total energy: -410.251896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.251896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.291958 (E_RNA) where: Base-Base interactions energy: -271.428 where: short stacking energy: -127.368 Base-Backbone interact. energy: -0.547 local terms energy: -138.316624 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.040 (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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -346.546316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.546316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.694431 (E_RNA) where: Base-Base interactions energy: -219.118 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.371 local terms energy: -127.204997 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -388.180441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.180441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.469748 (E_RNA) where: Base-Base interactions energy: -259.562 where: short stacking energy: -122.728 Base-Backbone interact. energy: -0.031 local terms energy: -128.877306 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -36.803 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: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -280.403073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.403073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.462232 (E_RNA) where: Base-Base interactions energy: -185.458 where: short stacking energy: -80.960 Base-Backbone interact. energy: -1.448 local terms energy: -93.555965 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.059 (S_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: 300 Temperature: 1.350000 Total energy: -289.276092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.276092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.351449 (E_RNA) where: Base-Base interactions energy: -192.740 where: short stacking energy: -87.784 Base-Backbone interact. energy: -0.199 local terms energy: -96.412118 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.075 (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: 301 Temperature: 0.900000 Total energy: -491.465462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.465462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.511723 (E_RNA) where: Base-Base interactions energy: -344.449 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.883 local terms energy: -146.179318 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.046 (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: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -475.346438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.346438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.471046 (E_RNA) where: Base-Base interactions energy: -325.313 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.658 local terms energy: -149.499562 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.125 (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: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -488.281956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.314454 (E_RNA) where: Base-Base interactions energy: -334.438 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.007 local terms energy: -153.869088 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -420.189946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.189946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.536264 (E_RNA) where: Base-Base interactions energy: -285.612 where: short stacking energy: -133.789 Base-Backbone interact. energy: 1.401 local terms energy: -136.324823 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 0.346 (S_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: 301 Temperature: 1.100000 Total energy: -416.432818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.432818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.639240 (E_RNA) where: Base-Base interactions energy: -279.816 where: short stacking energy: -124.349 Base-Backbone interact. energy: -0.043 local terms energy: -136.780928 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.206 (S_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: 301 Temperature: 1.150000 Total energy: -409.093902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.093902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.129015 (E_RNA) where: Base-Base interactions energy: -274.075 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.438 local terms energy: -134.616106 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.035 (S_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: -353.867610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.867610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.181486 (E_RNA) where: Base-Base interactions energy: -229.782 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.047 local terms energy: -124.352015 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.314 (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: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -391.340373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.340373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432935 (E_RNA) where: Base-Base interactions energy: -256.684 where: short stacking energy: -114.201 Base-Backbone interact. energy: -0.466 local terms energy: -134.283155 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -286.452675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.452675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.470327 (E_RNA) where: Base-Base interactions energy: -191.429 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.602 local terms energy: -94.438717 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.018 (S_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: 301 Temperature: 1.350000 Total energy: -295.997942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.997942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.998121 (E_RNA) where: Base-Base interactions energy: -192.889 where: short stacking energy: -85.998 Base-Backbone interact. energy: -0.794 local terms energy: -102.314743 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -487.763567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.763567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.789576 (E_RNA) where: Base-Base interactions energy: -339.748 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.291 local terms energy: -147.751079 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.026 (S_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: 302 Temperature: 0.950000 Total energy: -481.650452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.650452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.894006 (E_RNA) where: Base-Base interactions energy: -326.429 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.007 local terms energy: -155.457828 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.244 (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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -479.035439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.035439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.074660 (E_RNA) where: Base-Base interactions energy: -335.840 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.235 local terms energy: -143.000247 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -453.389460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.389460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.618568 (E_RNA) where: Base-Base interactions energy: -307.383 where: short stacking energy: -148.392 Base-Backbone interact. energy: -1.821 local terms energy: -144.414089 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. 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: -419.869906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.869906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.906191 (E_RNA) where: Base-Base interactions energy: -283.365 where: short stacking energy: -131.099 Base-Backbone interact. energy: 0.240 local terms energy: -136.782031 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -399.023407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.023407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.074714 (E_RNA) where: Base-Base interactions energy: -276.210 where: short stacking energy: -126.678 Base-Backbone interact. energy: 0.462 local terms energy: -123.326068 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -394.246210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.246210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.560902 (E_RNA) where: Base-Base interactions energy: -268.860 where: short stacking energy: -123.610 Base-Backbone interact. energy: -0.182 local terms energy: -125.519407 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -348.273598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.273598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.478222 (E_RNA) where: Base-Base interactions energy: -239.581 where: short stacking energy: -97.213 Base-Backbone interact. energy: 0.696 local terms energy: -109.592867 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -22.443 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: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -316.351342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.351342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.403593 (E_RNA) where: Base-Base interactions energy: -215.186 where: short stacking energy: -94.232 Base-Backbone interact. energy: -0.215 local terms energy: -101.002165 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -300.839431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.839431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.921842 (E_RNA) where: Base-Base interactions energy: -196.886 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.282 local terms energy: -103.753993 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.082 (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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -490.217350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.217350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.273169 (E_RNA) where: Base-Base interactions energy: -345.946 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.236 local terms energy: -144.091660 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -483.730468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.730468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.740201 (E_RNA) where: Base-Base interactions energy: -334.127 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.017 local terms energy: -149.596246 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.010 (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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -477.453241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.453241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.470995 (E_RNA) where: Base-Base interactions energy: -324.644 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.022 local terms energy: -152.805317 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.018 (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: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -477.001365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.001365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.123175 (E_RNA) where: Base-Base interactions energy: -327.509 where: short stacking energy: -150.171 Base-Backbone interact. energy: -1.057 local terms energy: -148.557860 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.122 (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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -409.035627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.035627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.070737 (E_RNA) where: Base-Base interactions energy: -280.160 where: short stacking energy: -123.426 Base-Backbone interact. energy: -0.199 local terms energy: -128.712523 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.035 (S_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: 303 Temperature: 1.150000 Total energy: -395.390039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.390039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.414744 (E_RNA) where: Base-Base interactions energy: -251.119 where: short stacking energy: -124.791 Base-Backbone interact. energy: -0.341 local terms energy: -143.955069 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -401.890339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.890339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.940854 (E_RNA) where: Base-Base interactions energy: -267.378 where: short stacking energy: -120.182 Base-Backbone interact. energy: -0.793 local terms energy: -133.770047 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.051 (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: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -382.577760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.577760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.611232 (E_RNA) where: Base-Base interactions energy: -260.091 where: short stacking energy: -120.627 Base-Backbone interact. energy: -0.040 local terms energy: -122.480289 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.033 (S_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: 303 Temperature: 1.300000 Total energy: -309.504161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.504161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.769916 (E_RNA) where: Base-Base interactions energy: -201.574 where: short stacking energy: -99.262 Base-Backbone interact. energy: -0.396 local terms energy: -107.800161 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -335.009563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.009563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.064801 (E_RNA) where: Base-Base interactions energy: -227.736 where: short stacking energy: -99.683 Base-Backbone interact. energy: 0.347 local terms energy: -107.675811 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.055 (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: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -484.620518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.620518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.676874 (E_RNA) where: Base-Base interactions energy: -324.636 where: short stacking energy: -147.587 Base-Backbone interact. energy: -0.473 local terms energy: -159.567712 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.056 (S_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: 304 Temperature: 0.950000 Total energy: -490.053236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.053236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.083377 (E_RNA) where: Base-Base interactions energy: -333.406 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.841 local terms energy: -155.835568 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.030 (S_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: 304 Temperature: 1.000000 Total energy: -467.886558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.886558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.961958 (E_RNA) where: Base-Base interactions energy: -320.844 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.047 local terms energy: -147.070576 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. 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: -471.872552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.872552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.992680 (E_RNA) where: Base-Base interactions energy: -322.102 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.005 local terms energy: -149.884988 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.120 (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: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -417.367446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.367446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.459131 (E_RNA) where: Base-Base interactions energy: -289.599 where: short stacking energy: -125.519 Base-Backbone interact. energy: -0.498 local terms energy: -127.362830 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.092 (S_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: 304 Temperature: 1.150000 Total energy: -403.235958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.235958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.246499 (E_RNA) where: Base-Base interactions energy: -271.431 where: short stacking energy: -125.784 Base-Backbone interact. energy: 0.772 local terms energy: -132.587480 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.011 (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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -415.881047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.881047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.072527 (E_RNA) where: Base-Base interactions energy: -281.390 where: short stacking energy: -130.262 Base-Backbone interact. energy: -0.398 local terms energy: -134.284830 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -394.947853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.947853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.251763 (E_RNA) where: Base-Base interactions energy: -274.576 where: short stacking energy: -131.876 Base-Backbone interact. energy: -0.091 local terms energy: -120.584081 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.304 (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: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -324.311173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.311173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.505340 (E_RNA) where: Base-Base interactions energy: -211.653 where: short stacking energy: -102.040 Base-Backbone interact. energy: -0.132 local terms energy: -112.720682 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.194 (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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -327.603952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.603952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.844807 (E_RNA) where: Base-Base interactions energy: -219.134 where: short stacking energy: -108.638 Base-Backbone interact. energy: -0.128 local terms energy: -108.582859 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -482.184783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.184783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.415944 (E_RNA) where: Base-Base interactions energy: -329.632 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.248 local terms energy: -152.536337 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.231 (S_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: 305 Temperature: 0.950000 Total energy: -487.410378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.410378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.425834 (E_RNA) where: Base-Base interactions energy: -336.391 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.103 local terms energy: -150.932396 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.015 (S_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: 305 Temperature: 1.000000 Total energy: -480.098177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.098177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.236649 (E_RNA) where: Base-Base interactions energy: -333.944 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.039 local terms energy: -146.253170 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -467.343869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.343869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.466433 (E_RNA) where: Base-Base interactions energy: -328.657 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.120 local terms energy: -138.689710 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.123 (S_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: 305 Temperature: 1.100000 Total energy: -410.559483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.559483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.607073 (E_RNA) where: Base-Base interactions energy: -286.363 where: short stacking energy: -119.465 Base-Backbone interact. energy: 2.480 local terms energy: -126.724237 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.048 (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: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -428.653756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.653756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.662944 (E_RNA) where: Base-Base interactions energy: -291.554 where: short stacking energy: -120.672 Base-Backbone interact. energy: 1.157 local terms energy: -138.266088 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.009 (S_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: 305 Temperature: 1.200000 Total energy: -394.955535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.955535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.959590 (E_RNA) where: Base-Base interactions energy: -265.649 where: short stacking energy: -124.499 Base-Backbone interact. energy: -0.341 local terms energy: -128.970417 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.004 (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: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -365.510005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.510005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.622536 (E_RNA) where: Base-Base interactions energy: -250.765 where: short stacking energy: -113.941 Base-Backbone interact. energy: -0.211 local terms energy: -114.646954 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 0.113 (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: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -314.136979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.136979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.222489 (E_RNA) where: Base-Base interactions energy: -209.502 where: short stacking energy: -98.032 Base-Backbone interact. energy: -0.451 local terms energy: -104.269588 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.086 (S_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: 305 Temperature: 1.350000 Total energy: -314.738217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.738217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.802147 (E_RNA) where: Base-Base interactions energy: -215.542 where: short stacking energy: -98.587 Base-Backbone interact. energy: -0.307 local terms energy: -98.953649 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -17.074 Dist. restrs. and SS energy: 0.064 (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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -495.634756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.634756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.755302 (E_RNA) where: Base-Base interactions energy: -334.438 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.430 local terms energy: -160.886860 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.121 (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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -474.041976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.041976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.047825 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.045 local terms energy: -144.483652 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.006 (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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -468.135820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.135820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.257637 (E_RNA) where: Base-Base interactions energy: -317.468 where: short stacking energy: -152.946 Base-Backbone interact. energy: -1.186 local terms energy: -149.603568 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -455.922576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.922576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.980138 (E_RNA) where: Base-Base interactions energy: -316.826 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.014 local terms energy: -139.139883 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -432.529387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.529387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.653876 (E_RNA) where: Base-Base interactions energy: -289.785 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.196 local terms energy: -142.673452 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.124 (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: 306 Temperature: 1.150000 Total energy: -408.607602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.607602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.679446 (E_RNA) where: Base-Base interactions energy: -273.666 where: short stacking energy: -120.415 Base-Backbone interact. energy: 0.129 local terms energy: -135.142342 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.072 (S_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: 306 Temperature: 1.200000 Total energy: -396.156422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.156422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.322830 (E_RNA) where: Base-Base interactions energy: -277.483 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.346 local terms energy: -118.493371 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -398.943742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.943742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.119990 (E_RNA) where: Base-Base interactions energy: -285.235 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.155 local terms energy: -113.729845 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.176 (S_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: 306 Temperature: 1.300000 Total energy: -299.379234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.379234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.381796 (E_RNA) where: Base-Base interactions energy: -196.260 where: short stacking energy: -86.558 Base-Backbone interact. energy: -0.205 local terms energy: -102.916337 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.003 (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: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -268.464080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.464080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.513782 (E_RNA) where: Base-Base interactions energy: -179.256 where: short stacking energy: -81.427 Base-Backbone interact. energy: 1.931 local terms energy: -91.188432 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.050 (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: 307 Temperature: 0.900000 Total energy: -487.635454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.635454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.785034 (E_RNA) where: Base-Base interactions energy: -332.295 where: short stacking energy: -152.116 Base-Backbone interact. energy: 0.507 local terms energy: -155.997310 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.150 (S_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: 307 Temperature: 0.950000 Total energy: -492.095306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.095306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271627 (E_RNA) where: Base-Base interactions energy: -339.657 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.963 local terms energy: -151.651748 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.176 (S_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: 307 Temperature: 1.000000 Total energy: -480.030689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.030689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.075577 (E_RNA) where: Base-Base interactions energy: -323.231 where: short stacking energy: -148.211 Base-Backbone interact. energy: -0.643 local terms energy: -156.201237 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -455.919856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.919856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.940370 (E_RNA) where: Base-Base interactions energy: -313.687 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.324 local terms energy: -141.928734 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -405.364425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.364425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.386357 (E_RNA) where: Base-Base interactions energy: -276.172 where: short stacking energy: -124.784 Base-Backbone interact. energy: -1.274 local terms energy: -127.940531 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.022 (S_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: 307 Temperature: 1.150000 Total energy: -393.902709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.902709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.106386 (E_RNA) where: Base-Base interactions energy: -272.767 where: short stacking energy: -123.221 Base-Backbone interact. energy: 0.390 local terms energy: -121.729275 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. 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: -399.150879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.150879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.291966 (E_RNA) where: Base-Base interactions energy: -273.588 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.226 local terms energy: -125.477730 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -396.858154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.858154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.893146 (E_RNA) where: Base-Base interactions energy: -270.979 where: short stacking energy: -123.046 Base-Backbone interact. energy: -0.041 local terms energy: -125.873190 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.035 (S_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: 307 Temperature: 1.300000 Total energy: -279.058918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.058918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.299376 (E_RNA) where: Base-Base interactions energy: -174.876 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.549 local terms energy: -103.874366 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.240 (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: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -289.524613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.524613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.593059 (E_RNA) where: Base-Base interactions energy: -173.691 where: short stacking energy: -85.891 Base-Backbone interact. energy: -0.130 local terms energy: -115.772463 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.068 (S_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: 308 Temperature: 0.900000 Total energy: -490.731167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.731167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731167 (E_RNA) where: Base-Base interactions energy: -343.648 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.018 local terms energy: -147.065002 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -484.484651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.484651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.608917 (E_RNA) where: Base-Base interactions energy: -335.716 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.182 local terms energy: -148.711436 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.124 (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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -480.440648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.440648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.520915 (E_RNA) where: Base-Base interactions energy: -328.895 where: short stacking energy: -149.170 Base-Backbone interact. energy: -1.272 local terms energy: -150.353179 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -463.794412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.794412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.946144 (E_RNA) where: Base-Base interactions energy: -318.195 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.472 local terms energy: -145.279287 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -421.166581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.166581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.260726 (E_RNA) where: Base-Base interactions energy: -298.474 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.119 local terms energy: -122.667574 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.094 (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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -419.325662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.325662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.349459 (E_RNA) where: Base-Base interactions energy: -279.793 where: short stacking energy: -131.206 Base-Backbone interact. energy: -0.653 local terms energy: -138.903598 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -429.886689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.886689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.926112 (E_RNA) where: Base-Base interactions energy: -300.138 where: short stacking energy: -127.225 Base-Backbone interact. energy: 1.625 local terms energy: -131.412659 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. 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: -383.436834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.436834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.480618 (E_RNA) where: Base-Base interactions energy: -277.878 where: short stacking energy: -126.099 Base-Backbone interact. energy: -0.674 local terms energy: -104.928684 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.044 (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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -307.125876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.125876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.238620 (E_RNA) where: Base-Base interactions energy: -200.116 where: short stacking energy: -104.788 Base-Backbone interact. energy: -0.062 local terms energy: -107.061079 where: bonds (distance) C4'-P energy: -10.309 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.113 (S_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: 308 Temperature: 1.350000 Total energy: -277.111647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.111647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.420905 (E_RNA) where: Base-Base interactions energy: -173.188 where: short stacking energy: -73.865 Base-Backbone interact. energy: -1.237 local terms energy: -102.995600 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -11.300 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -485.802631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.802631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.858883 (E_RNA) where: Base-Base interactions energy: -332.872 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.194 local terms energy: -152.792490 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -490.486558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.486558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.486558 (E_RNA) where: Base-Base interactions energy: -338.933 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.002 local terms energy: -151.551230 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -476.316417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.316417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.676551 (E_RNA) where: Base-Base interactions energy: -330.037 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.561 local terms energy: -146.078579 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -45.236 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: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -418.418973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.418973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.439144 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -119.114 Base-Backbone interact. energy: 1.835 local terms energy: -145.596087 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -454.832128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.832128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.908549 (E_RNA) where: Base-Base interactions energy: -322.980 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.126 local terms energy: -131.802854 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -457.515067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.515067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.612252 (E_RNA) where: Base-Base interactions energy: -318.395 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.077 local terms energy: -139.139791 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -41.505 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: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -395.481748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.481748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.481888 (E_RNA) where: Base-Base interactions energy: -269.134 where: short stacking energy: -115.238 Base-Backbone interact. energy: -0.466 local terms energy: -125.881736 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -384.934098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.934098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.161553 (E_RNA) where: Base-Base interactions energy: -270.366 where: short stacking energy: -114.759 Base-Backbone interact. energy: -0.108 local terms energy: -114.686620 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.227 (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: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -273.812123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.812123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.892451 (E_RNA) where: Base-Base interactions energy: -178.214 where: short stacking energy: -82.825 Base-Backbone interact. energy: -0.285 local terms energy: -95.393451 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.080 (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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -268.748046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.748046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.138256 (E_RNA) where: Base-Base interactions energy: -168.232 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.406 local terms energy: -100.499924 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 0.390 (S_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: 310 Temperature: 0.900000 Total energy: -495.891392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.891392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.916037 (E_RNA) where: Base-Base interactions energy: -338.845 where: short stacking energy: -153.300 Base-Backbone interact. energy: -1.257 local terms energy: -155.813305 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.025 (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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -491.948362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.948362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.149525 (E_RNA) where: Base-Base interactions energy: -341.193 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.026 local terms energy: -150.930069 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -47.354 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: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -478.659997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.659997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.684827 (E_RNA) where: Base-Base interactions energy: -327.889 where: short stacking energy: -143.601 Base-Backbone interact. energy: 0.582 local terms energy: -151.378170 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -436.087170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.087170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.122503 (E_RNA) where: Base-Base interactions energy: -298.038 where: short stacking energy: -126.200 Base-Backbone interact. energy: -0.452 local terms energy: -137.632626 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.035 (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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -455.437427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.437427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.519809 (E_RNA) where: Base-Base interactions energy: -319.747 where: short stacking energy: -150.750 Base-Backbone interact. energy: -0.295 local terms energy: -135.477267 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.082 (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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -438.426398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.426398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.489314 (E_RNA) where: Base-Base interactions energy: -303.448 where: short stacking energy: -137.550 Base-Backbone interact. energy: -0.519 local terms energy: -134.521910 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.063 (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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -382.335535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.335535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.475930 (E_RNA) where: Base-Base interactions energy: -260.757 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.424 local terms energy: -121.295178 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -386.347359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.347359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.493632 (E_RNA) where: Base-Base interactions energy: -261.367 where: short stacking energy: -127.157 Base-Backbone interact. energy: -0.255 local terms energy: -124.872376 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.146 (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: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -274.337259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.337259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.762801 (E_RNA) where: Base-Base interactions energy: -171.718 where: short stacking energy: -76.490 Base-Backbone interact. energy: -0.180 local terms energy: -102.864862 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -17.591 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: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -274.544074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.544074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.809626 (E_RNA) where: Base-Base interactions energy: -182.556 where: short stacking energy: -78.792 Base-Backbone interact. energy: -0.708 local terms energy: -91.545866 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.266 (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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -487.770993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.770993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.780999 (E_RNA) where: Base-Base interactions energy: -335.731 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.104 local terms energy: -151.946111 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.010 (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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -486.132387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.132387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.346282 (E_RNA) where: Base-Base interactions energy: -334.285 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.309 local terms energy: -151.751662 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.214 (S_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: 311 Temperature: 1.000000 Total energy: -472.798410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.798410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.798410 (E_RNA) where: Base-Base interactions energy: -322.078 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.068 local terms energy: -150.651897 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -474.583085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.583085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.729844 (E_RNA) where: Base-Base interactions energy: -324.410 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.001 local terms energy: -150.318827 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.147 (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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -430.212712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.212712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.342765 (E_RNA) where: Base-Base interactions energy: -292.509 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.044 local terms energy: -137.789990 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -417.273212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.273212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.321773 (E_RNA) where: Base-Base interactions energy: -283.499 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.190 local terms energy: -133.632808 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.049 (S_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: 311 Temperature: 1.200000 Total energy: -387.179826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.179826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.265890 (E_RNA) where: Base-Base interactions energy: -272.405 where: short stacking energy: -123.305 Base-Backbone interact. energy: 0.322 local terms energy: -115.183277 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. 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: -382.522025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.522025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.637662 (E_RNA) where: Base-Base interactions energy: -252.894 where: short stacking energy: -116.329 Base-Backbone interact. energy: -0.417 local terms energy: -129.326307 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 0.116 (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: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -283.613432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.613432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.681388 (E_RNA) where: Base-Base interactions energy: -184.718 where: short stacking energy: -72.532 Base-Backbone interact. energy: 1.768 local terms energy: -100.731105 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -267.593559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.593559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.630144 (E_RNA) where: Base-Base interactions energy: -178.373 where: short stacking energy: -80.602 Base-Backbone interact. energy: -0.430 local terms energy: -88.827113 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.037 (S_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: 312 Temperature: 0.900000 Total energy: -492.925254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.925254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.950292 (E_RNA) where: Base-Base interactions energy: -338.226 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.425 local terms energy: -154.298942 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.025 (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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -488.710980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.710980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.710980 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.007 local terms energy: -157.553677 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -469.801396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.801396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.811763 (E_RNA) where: Base-Base interactions energy: -327.100 where: short stacking energy: -144.949 Base-Backbone interact. energy: -1.716 local terms energy: -140.995420 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.010 (S_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: 312 Temperature: 1.050000 Total energy: -471.014932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.014932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.173268 (E_RNA) where: Base-Base interactions energy: -330.259 where: short stacking energy: -150.182 Base-Backbone interact. energy: 0.375 local terms energy: -141.288594 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -432.166519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.166519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.235754 (E_RNA) where: Base-Base interactions energy: -301.015 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.126 local terms energy: -131.094478 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -38.805 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -412.973921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.973921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.164761 (E_RNA) where: Base-Base interactions energy: -280.434 where: short stacking energy: -137.478 Base-Backbone interact. energy: -0.268 local terms energy: -132.462684 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -404.991599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.991599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.168418 (E_RNA) where: Base-Base interactions energy: -288.195 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.102 local terms energy: -116.871374 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -33.280 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -361.288137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.288137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.374765 (E_RNA) where: Base-Base interactions energy: -237.824 where: short stacking energy: -110.099 Base-Backbone interact. energy: -1.051 local terms energy: -122.499157 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 0.087 (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: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -282.298008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.298008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.398813 (E_RNA) where: Base-Base interactions energy: -174.665 where: short stacking energy: -76.413 Base-Backbone interact. energy: -0.169 local terms energy: -107.564068 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -266.327931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.327931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.348793 (E_RNA) where: Base-Base interactions energy: -169.814 where: short stacking energy: -75.005 Base-Backbone interact. energy: 1.762 local terms energy: -98.297285 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.021 (S_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: 313 Temperature: 0.900000 Total energy: -494.174744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.174744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.243509 (E_RNA) where: Base-Base interactions energy: -328.156 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.638 local terms energy: -165.450292 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.185 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: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -485.547630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.547630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.580264 (E_RNA) where: Base-Base interactions energy: -338.051 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.053 local terms energy: -147.476913 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.033 (S_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: 313 Temperature: 1.000000 Total energy: -465.685878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.685878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.796596 (E_RNA) where: Base-Base interactions energy: -323.299 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.505 local terms energy: -141.992823 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.111 (S_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: 313 Temperature: 1.050000 Total energy: -469.844572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.844572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.873752 (E_RNA) where: Base-Base interactions energy: -316.553 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.010 local terms energy: -153.311085 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 0.029 (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: 313 Temperature: 1.100000 Total energy: -430.029081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.029081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.072924 (E_RNA) where: Base-Base interactions energy: -296.870 where: short stacking energy: -132.065 Base-Backbone interact. energy: 0.203 local terms energy: -133.406056 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.044 (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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -426.398693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.398693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.495387 (E_RNA) where: Base-Base interactions energy: -297.868 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.645 local terms energy: -127.982751 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -40.701 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: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -371.810747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.810747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.865239 (E_RNA) where: Base-Base interactions energy: -239.259 where: short stacking energy: -101.379 Base-Backbone interact. energy: -1.271 local terms energy: -131.335104 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.054 (S_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: 313 Temperature: 1.250000 Total energy: -342.526737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.526737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.720102 (E_RNA) where: Base-Base interactions energy: -227.572 where: short stacking energy: -120.032 Base-Backbone interact. energy: -0.265 local terms energy: -114.882997 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.193 (S_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: 313 Temperature: 1.300000 Total energy: -286.886632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.886632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.894319 (E_RNA) where: Base-Base interactions energy: -186.590 where: short stacking energy: -84.545 Base-Backbone interact. energy: -0.388 local terms energy: -99.916144 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -290.452520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.452520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.520434 (E_RNA) where: Base-Base interactions energy: -188.772 where: short stacking energy: -76.111 Base-Backbone interact. energy: 1.784 local terms energy: -103.532285 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.068 (S_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: 314 Temperature: 0.900000 Total energy: -489.565677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.565677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.718764 (E_RNA) where: Base-Base interactions energy: -339.077 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.003 local terms energy: -150.639138 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.153 (S_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: 314 Temperature: 0.950000 Total energy: -482.115316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.115316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.192874 (E_RNA) where: Base-Base interactions energy: -334.921 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.049 local terms energy: -147.222625 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -465.939542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.939542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.971514 (E_RNA) where: Base-Base interactions energy: -318.064 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.001 local terms energy: -147.906180 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.032 (S_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: 314 Temperature: 1.050000 Total energy: -463.673219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.673219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.708730 (E_RNA) where: Base-Base interactions energy: -314.931 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.050 local terms energy: -148.727998 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.036 (S_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: 314 Temperature: 1.100000 Total energy: -420.283146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.283146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.344471 (E_RNA) where: Base-Base interactions energy: -281.188 where: short stacking energy: -129.928 Base-Backbone interact. energy: -0.046 local terms energy: -139.109792 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.061 (S_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: 314 Temperature: 1.150000 Total energy: -367.535882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.535882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.535882 (E_RNA) where: Base-Base interactions energy: -251.523 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.650 local terms energy: -115.362465 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -360.316439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.316439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.316439 (E_RNA) where: Base-Base interactions energy: -233.281 where: short stacking energy: -113.821 Base-Backbone interact. energy: -0.032 local terms energy: -127.003611 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -419.796953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.796953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.855061 (E_RNA) where: Base-Base interactions energy: -284.240 where: short stacking energy: -117.850 Base-Backbone interact. energy: -0.112 local terms energy: -135.502793 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.058 (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: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -323.518145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.518145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.643994 (E_RNA) where: Base-Base interactions energy: -215.440 where: short stacking energy: -93.824 Base-Backbone interact. energy: -0.553 local terms energy: -107.650797 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.126 (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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -291.594839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.594839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.893677 (E_RNA) where: Base-Base interactions energy: -188.463 where: short stacking energy: -92.666 Base-Backbone interact. energy: -2.094 local terms energy: -101.336001 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -18.682 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -477.584519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.584519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.597264 (E_RNA) where: Base-Base interactions energy: -333.290 where: short stacking energy: -145.207 Base-Backbone interact. energy: -0.253 local terms energy: -144.054313 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.013 (S_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: 315 Temperature: 0.950000 Total energy: -486.415781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.415781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.421044 (E_RNA) where: Base-Base interactions energy: -329.717 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.815 local terms energy: -155.888577 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.005 (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: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -467.920714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.920714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.146112 (E_RNA) where: Base-Base interactions energy: -324.816 where: short stacking energy: -156.344 Base-Backbone interact. energy: 0.778 local terms energy: -144.108727 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -44.863 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: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -456.651607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.651607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.860382 (E_RNA) where: Base-Base interactions energy: -313.796 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.848 local terms energy: -142.216454 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.209 (S_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: 315 Temperature: 1.100000 Total energy: -413.589846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.589846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.754437 (E_RNA) where: Base-Base interactions energy: -281.298 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.608 local terms energy: -131.848630 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.165 (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: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -378.886909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.886909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.966494 (E_RNA) where: Base-Base interactions energy: -259.211 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.544 local terms energy: -119.211498 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.080 (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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -371.284719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.284719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.533810 (E_RNA) where: Base-Base interactions energy: -258.759 where: short stacking energy: -113.918 Base-Backbone interact. energy: -0.889 local terms energy: -111.885832 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -32.916 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -416.588223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.588223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.909345 (E_RNA) where: Base-Base interactions energy: -276.971 where: short stacking energy: -134.144 Base-Backbone interact. energy: -0.130 local terms energy: -139.808782 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.321 (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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -294.742633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.742633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.934258 (E_RNA) where: Base-Base interactions energy: -183.241 where: short stacking energy: -75.696 Base-Backbone interact. energy: -0.653 local terms energy: -111.040240 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -19.774 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: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -295.346263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.346263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.445851 (E_RNA) where: Base-Base interactions energy: -199.871 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.475 local terms energy: -95.100172 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -18.029 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -494.266525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.266525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.360134 (E_RNA) where: Base-Base interactions energy: -336.119 where: short stacking energy: -157.093 Base-Backbone interact. energy: 0.926 local terms energy: -159.166874 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.094 (S_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: 316 Temperature: 0.950000 Total energy: -488.788872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.788872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.865617 (E_RNA) where: Base-Base interactions energy: -339.516 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.063 local terms energy: -149.287255 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -467.457285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.457285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.513629 (E_RNA) where: Base-Base interactions energy: -326.593 where: short stacking energy: -160.011 Base-Backbone interact. energy: 0.216 local terms energy: -141.137404 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.056 (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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -469.424515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.424515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.542278 (E_RNA) where: Base-Base interactions energy: -316.005 where: short stacking energy: -148.108 Base-Backbone interact. energy: 0.006 local terms energy: -153.543225 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.118 (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: 316 Temperature: 1.100000 Total energy: -424.651334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.651334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.826412 (E_RNA) where: Base-Base interactions energy: -279.983 where: short stacking energy: -136.254 Base-Backbone interact. energy: -0.091 local terms energy: -144.752855 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.175 (S_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: -418.926126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.926126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.998372 (E_RNA) where: Base-Base interactions energy: -282.934 where: short stacking energy: -130.749 Base-Backbone interact. energy: -0.346 local terms energy: -135.717965 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.072 (S_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: -392.701336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.701336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.990578 (E_RNA) where: Base-Base interactions energy: -270.698 where: short stacking energy: -114.446 Base-Backbone interact. energy: -0.045 local terms energy: -122.248052 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -32.255 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -339.371379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.371379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.432428 (E_RNA) where: Base-Base interactions energy: -221.852 where: short stacking energy: -101.050 Base-Backbone interact. energy: -1.586 local terms energy: -115.993722 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.061 (S_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: 316 Temperature: 1.300000 Total energy: -339.387801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.387801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.595935 (E_RNA) where: Base-Base interactions energy: -226.446 where: short stacking energy: -103.789 Base-Backbone interact. energy: -0.727 local terms energy: -112.423402 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -273.534379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.534379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.576202 (E_RNA) where: Base-Base interactions energy: -180.164 where: short stacking energy: -84.278 Base-Backbone interact. energy: -0.457 local terms energy: -92.955682 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.042 (S_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: 317 Temperature: 0.900000 Total energy: -495.744210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.744210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.802930 (E_RNA) where: Base-Base interactions energy: -334.977 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.001 local terms energy: -160.824640 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.059 (S_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: 317 Temperature: 0.950000 Total energy: -480.576178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.576178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.609190 (E_RNA) where: Base-Base interactions energy: -325.245 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.401 local terms energy: -154.962808 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -477.573009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.573009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.659045 (E_RNA) where: Base-Base interactions energy: -329.657 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.585 local terms energy: -147.417061 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.086 (S_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: 317 Temperature: 1.050000 Total energy: -462.457740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.457740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.698325 (E_RNA) where: Base-Base interactions energy: -314.971 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.083 local terms energy: -147.643910 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.241 (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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -411.012353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.012353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.061247 (E_RNA) where: Base-Base interactions energy: -277.592 where: short stacking energy: -128.065 Base-Backbone interact. energy: -0.085 local terms energy: -133.384398 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -427.700418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.700418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.737148 (E_RNA) where: Base-Base interactions energy: -300.033 where: short stacking energy: -131.159 Base-Backbone interact. energy: 2.464 local terms energy: -130.167688 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -404.784958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.784958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.805342 (E_RNA) where: Base-Base interactions energy: -265.362 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.118 local terms energy: -139.325472 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.020 (S_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: 317 Temperature: 1.250000 Total energy: -380.404226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.404226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.412285 (E_RNA) where: Base-Base interactions energy: -254.740 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.040 local terms energy: -125.631476 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.008 (S_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: 317 Temperature: 1.300000 Total energy: -357.860492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.860492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.932016 (E_RNA) where: Base-Base interactions energy: -241.768 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.034 local terms energy: -116.130450 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -273.102202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.102202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.283289 (E_RNA) where: Base-Base interactions energy: -171.277 where: short stacking energy: -83.912 Base-Backbone interact. energy: 3.754 local terms energy: -105.760644 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -18.604 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: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -491.130252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.130252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.130252 (E_RNA) where: Base-Base interactions energy: -341.465 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.061 local terms energy: -149.604710 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -478.935965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.935965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.959321 (E_RNA) where: Base-Base interactions energy: -328.939 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.411 local terms energy: -149.608818 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.023 (S_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: 318 Temperature: 1.000000 Total energy: -486.716043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.716043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.755465 (E_RNA) where: Base-Base interactions energy: -329.475 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.131 local terms energy: -157.149217 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -462.412894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.412894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.602661 (E_RNA) where: Base-Base interactions energy: -321.906 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.020 local terms energy: -140.677111 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -458.930236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.930236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.981812 (E_RNA) where: Base-Base interactions energy: -319.919 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.392 local terms energy: -138.670929 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.052 (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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -422.271403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.271403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.326969 (E_RNA) where: Base-Base interactions energy: -285.061 where: short stacking energy: -124.972 Base-Backbone interact. energy: 2.156 local terms energy: -139.421958 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -364.389556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.389556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.432457 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.172 local terms energy: -125.687589 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.043 (S_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: 318 Temperature: 1.250000 Total energy: -359.967771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.967771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.120421 (E_RNA) where: Base-Base interactions energy: -236.665 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.203 local terms energy: -123.252210 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.153 (S_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: 318 Temperature: 1.300000 Total energy: -323.456477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.456477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.775737 (E_RNA) where: Base-Base interactions energy: -216.874 where: short stacking energy: -101.255 Base-Backbone interact. energy: -1.633 local terms energy: -105.268774 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.319 (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: 318 Temperature: 1.350000 Total energy: -297.301706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.301706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.539344 (E_RNA) where: Base-Base interactions energy: -189.933 where: short stacking energy: -93.870 Base-Backbone interact. energy: -0.014 local terms energy: -107.592126 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.238 (S_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: 319 Temperature: 0.900000 Total energy: -481.734930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.734930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.758568 (E_RNA) where: Base-Base interactions energy: -327.681 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.386 local terms energy: -153.690795 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 0.024 (S_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: 319 Temperature: 0.950000 Total energy: -473.745369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.745369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.767627 (E_RNA) where: Base-Base interactions energy: -326.752 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.035 local terms energy: -146.980351 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.022 (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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -474.416718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.416718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.454986 (E_RNA) where: Base-Base interactions energy: -326.299 where: short stacking energy: -155.876 Base-Backbone interact. energy: 0.784 local terms energy: -148.939790 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -457.860847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.860847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.933204 (E_RNA) where: Base-Base interactions energy: -320.722 where: short stacking energy: -142.804 Base-Backbone interact. energy: -0.171 local terms energy: -137.040479 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.072 (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: 319 Temperature: 1.100000 Total energy: -453.878164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.878164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.885721 (E_RNA) where: Base-Base interactions energy: -314.718 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.041 local terms energy: -139.126776 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.008 (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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -413.053880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.053880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.153579 (E_RNA) where: Base-Base interactions energy: -285.920 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.169 local terms energy: -127.064823 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -36.550 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: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -357.232031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.232031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.538897 (E_RNA) where: Base-Base interactions energy: -228.583 where: short stacking energy: -107.433 Base-Backbone interact. energy: 0.017 local terms energy: -128.973780 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.307 (S_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: 319 Temperature: 1.250000 Total energy: -365.407309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.407309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.623913 (E_RNA) where: Base-Base interactions energy: -248.432 where: short stacking energy: -113.641 Base-Backbone interact. energy: -0.259 local terms energy: -116.932925 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.217 (S_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: 319 Temperature: 1.300000 Total energy: -321.305321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.305321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.422677 (E_RNA) where: Base-Base interactions energy: -217.576 where: short stacking energy: -96.518 Base-Backbone interact. energy: -0.079 local terms energy: -103.767759 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -287.473091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.473091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.954076 (E_RNA) where: Base-Base interactions energy: -179.614 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.835 local terms energy: -107.505734 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.481 (S_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: 320 Temperature: 0.900000 Total energy: -479.547087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.547087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.586014 (E_RNA) where: Base-Base interactions energy: -336.921 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.253 local terms energy: -142.411915 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.039 (S_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: 320 Temperature: 0.950000 Total energy: -477.515186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.515186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.587925 (E_RNA) where: Base-Base interactions energy: -330.154 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.194 local terms energy: -147.239115 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.073 (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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -455.389679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.389679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.430278 (E_RNA) where: Base-Base interactions energy: -316.689 where: short stacking energy: -141.281 Base-Backbone interact. energy: 1.117 local terms energy: -139.858709 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.041 (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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -482.295063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.295063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.295679 (E_RNA) where: Base-Base interactions energy: -329.912 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.028 local terms energy: -152.355968 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.001 (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: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -413.792120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.792120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.072296 (E_RNA) where: Base-Base interactions energy: -282.353 where: short stacking energy: -129.401 Base-Backbone interact. energy: 0.786 local terms energy: -132.505983 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.280 (S_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: 320 Temperature: 1.150000 Total energy: -448.345095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.345095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.413668 (E_RNA) where: Base-Base interactions energy: -308.745 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.096 local terms energy: -139.572992 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -45.600 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: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -371.634899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.634899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.891485 (E_RNA) where: Base-Base interactions energy: -244.905 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.159 local terms energy: -126.827200 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.257 (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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -335.136326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.136326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.254118 (E_RNA) where: Base-Base interactions energy: -227.780 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.343 local terms energy: -107.131450 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -23.238 Dist. restrs. and SS energy: 0.118 (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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -311.242186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.242186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.386284 (E_RNA) where: Base-Base interactions energy: -198.407 where: short stacking energy: -98.029 Base-Backbone interact. energy: 1.345 local terms energy: -114.324812 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.144 (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: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -266.957241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.957241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.058828 (E_RNA) where: Base-Base interactions energy: -183.963 where: short stacking energy: -91.465 Base-Backbone interact. energy: -1.236 local terms energy: -81.859523 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -17.427 Dist. restrs. and SS energy: 0.102 (S_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: 321 Temperature: 0.900000 Total energy: -490.876474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.876474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.009377 (E_RNA) where: Base-Base interactions energy: -339.259 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.001 local terms energy: -151.749691 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.133 (S_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: 321 Temperature: 0.950000 Total energy: -465.521966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.521966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.540203 (E_RNA) where: Base-Base interactions energy: -323.995 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.253 local terms energy: -141.292828 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -474.131696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.131696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.196510 (E_RNA) where: Base-Base interactions energy: -324.304 where: short stacking energy: -153.016 Base-Backbone interact. energy: -0.631 local terms energy: -149.262018 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -43.853 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -464.909451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.909451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.921158 (E_RNA) where: Base-Base interactions energy: -320.857 where: short stacking energy: -149.936 Base-Backbone interact. energy: 1.612 local terms energy: -145.676681 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -414.495840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.495840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.516439 (E_RNA) where: Base-Base interactions energy: -278.363 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.158 local terms energy: -135.995014 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.021 (S_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: 321 Temperature: 1.150000 Total energy: -437.980009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.980009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.408942 (E_RNA) where: Base-Base interactions energy: -306.027 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.002 local terms energy: -132.380558 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.429 (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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -363.061196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.061196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.411605 (E_RNA) where: Base-Base interactions energy: -240.490 where: short stacking energy: -103.332 Base-Backbone interact. energy: -0.391 local terms energy: -122.530443 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.350 (S_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: 321 Temperature: 1.250000 Total energy: -316.576980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.576980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.637628 (E_RNA) where: Base-Base interactions energy: -219.074 where: short stacking energy: -104.455 Base-Backbone interact. energy: -0.648 local terms energy: -96.915284 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.061 (S_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: 321 Temperature: 1.300000 Total energy: -333.275291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.275291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.353162 (E_RNA) where: Base-Base interactions energy: -214.949 where: short stacking energy: -99.773 Base-Backbone interact. energy: -0.379 local terms energy: -118.025493 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.078 (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: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -275.261127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.261127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.340431 (E_RNA) where: Base-Base interactions energy: -177.032 where: short stacking energy: -75.678 Base-Backbone interact. energy: 1.067 local terms energy: -99.375497 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.079 (S_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: 322 Temperature: 0.900000 Total energy: -495.945053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.945053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.947823 (E_RNA) where: Base-Base interactions energy: -341.785 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.246 local terms energy: -153.917053 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.003 (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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -481.766448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.766448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.766448 (E_RNA) where: Base-Base interactions energy: -329.352 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.089 local terms energy: -152.325428 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -473.544973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.544973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.647728 (E_RNA) where: Base-Base interactions energy: -325.488 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.004 local terms energy: -148.156013 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.103 (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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -476.523403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.523403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.523403 (E_RNA) where: Base-Base interactions energy: -325.417 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.001 local terms energy: -151.106065 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -464.541065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.541065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.656930 (E_RNA) where: Base-Base interactions energy: -314.935 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.636 local terms energy: -149.086049 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.116 (S_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: 322 Temperature: 1.150000 Total energy: -447.354996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.354996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.479838 (E_RNA) where: Base-Base interactions energy: -322.816 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.730 local terms energy: -123.934368 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.125 (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: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -363.993942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.993942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.275572 (E_RNA) where: Base-Base interactions energy: -250.209 where: short stacking energy: -109.172 Base-Backbone interact. energy: 3.328 local terms energy: -117.394898 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.282 (S_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: 322 Temperature: 1.250000 Total energy: -343.078324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.078324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.253455 (E_RNA) where: Base-Base interactions energy: -223.964 where: short stacking energy: -102.758 Base-Backbone interact. energy: -0.909 local terms energy: -118.380046 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.175 (S_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: 322 Temperature: 1.300000 Total energy: -363.098808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.098808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.101694 (E_RNA) where: Base-Base interactions energy: -254.446 where: short stacking energy: -112.445 Base-Backbone interact. energy: 1.615 local terms energy: -110.270584 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.003 (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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -285.715660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.715660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.831696 (E_RNA) where: Base-Base interactions energy: -188.747 where: short stacking energy: -92.193 Base-Backbone interact. energy: -0.381 local terms energy: -96.703860 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.116 (S_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: 323 Temperature: 0.900000 Total energy: -490.960100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.960100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.091435 (E_RNA) where: Base-Base interactions energy: -339.406 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.163 local terms energy: -151.522545 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.131 (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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -491.712715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.712715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774197 (E_RNA) where: Base-Base interactions energy: -329.309 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.213 local terms energy: -162.251524 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.061 (S_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: 323 Temperature: 1.000000 Total energy: -475.299990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.299990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.598285 (E_RNA) where: Base-Base interactions energy: -321.062 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.025 local terms energy: -154.510892 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.298 (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: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -463.925449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.925449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.017733 (E_RNA) where: Base-Base interactions energy: -328.271 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.095 local terms energy: -135.651687 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -443.697463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.697463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.778796 (E_RNA) where: Base-Base interactions energy: -312.159 where: short stacking energy: -135.621 Base-Backbone interact. energy: 0.059 local terms energy: -131.678398 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.081 (S_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: -429.947989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.947989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.020921 (E_RNA) where: Base-Base interactions energy: -296.278 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.767 local terms energy: -132.976553 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -391.437345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.437345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.693601 (E_RNA) where: Base-Base interactions energy: -270.132 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.364 local terms energy: -121.196990 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.256 (S_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: 323 Temperature: 1.250000 Total energy: -382.058024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.058024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.134392 (E_RNA) where: Base-Base interactions energy: -256.096 where: short stacking energy: -109.428 Base-Backbone interact. energy: -0.185 local terms energy: -125.853334 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.076 (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: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -330.100462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.100462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.114871 (E_RNA) where: Base-Base interactions energy: -213.669 where: short stacking energy: -101.507 Base-Backbone interact. energy: -0.748 local terms energy: -115.697624 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -290.223431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.223431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.625589 (E_RNA) where: Base-Base interactions energy: -181.068 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.097 local terms energy: -109.460152 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.402 (S_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: 324 Temperature: 0.900000 Total energy: -488.595206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.595206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.595206 (E_RNA) where: Base-Base interactions energy: -344.624 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.004 local terms energy: -143.967395 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -481.500562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.500562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.580058 (E_RNA) where: Base-Base interactions energy: -334.780 where: short stacking energy: -154.638 Base-Backbone interact. energy: 1.266 local terms energy: -148.065845 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.079 (S_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: 324 Temperature: 1.000000 Total energy: -479.529329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.529329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.612295 (E_RNA) where: Base-Base interactions energy: -332.095 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.276 local terms energy: -147.241304 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.083 (S_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: 324 Temperature: 1.050000 Total energy: -458.072030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.072030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.132265 (E_RNA) where: Base-Base interactions energy: -315.414 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.643 local terms energy: -142.075586 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.060 (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: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -420.209071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.209071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.249426 (E_RNA) where: Base-Base interactions energy: -280.879 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.595 local terms energy: -138.775629 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -418.764943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.764943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.863708 (E_RNA) where: Base-Base interactions energy: -282.660 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.243 local terms energy: -135.961552 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.099 (S_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: 324 Temperature: 1.200000 Total energy: -390.175366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.175366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.186088 (E_RNA) where: Base-Base interactions energy: -269.903 where: short stacking energy: -110.518 Base-Backbone interact. energy: -0.394 local terms energy: -119.888885 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -392.630707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.630707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.666339 (E_RNA) where: Base-Base interactions energy: -256.713 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.867 local terms energy: -135.087070 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -306.094610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.094610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.094610 (E_RNA) where: Base-Base interactions energy: -205.342 where: short stacking energy: -91.974 Base-Backbone interact. energy: 1.265 local terms energy: -102.018152 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -321.271039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.271039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.292414 (E_RNA) where: Base-Base interactions energy: -222.594 where: short stacking energy: -99.600 Base-Backbone interact. energy: 1.731 local terms energy: -100.429332 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.021 (S_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: 325 Temperature: 0.900000 Total energy: -487.765803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.765803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.805133 (E_RNA) where: Base-Base interactions energy: -335.489 where: short stacking energy: -157.286 Base-Backbone interact. energy: 1.507 local terms energy: -153.823847 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.039 (S_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: 325 Temperature: 0.950000 Total energy: -487.555908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.555908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.732317 (E_RNA) where: Base-Base interactions energy: -341.867 where: short stacking energy: -160.595 Base-Backbone interact. energy: 3.006 local terms energy: -148.871305 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.176 (S_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: 325 Temperature: 1.000000 Total energy: -470.059084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.059084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.151476 (E_RNA) where: Base-Base interactions energy: -331.109 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.133 local terms energy: -138.909385 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.092 (S_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: 325 Temperature: 1.050000 Total energy: -431.617486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.617486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.624807 (E_RNA) where: Base-Base interactions energy: -285.622 where: short stacking energy: -130.446 Base-Backbone interact. energy: -0.062 local terms energy: -145.941306 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.007 (S_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: 325 Temperature: 1.100000 Total energy: -440.859944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.859944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.100693 (E_RNA) where: Base-Base interactions energy: -300.141 where: short stacking energy: -133.183 Base-Backbone interact. energy: -0.497 local terms energy: -140.463099 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -382.043965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.043965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.262639 (E_RNA) where: Base-Base interactions energy: -254.325 where: short stacking energy: -111.031 Base-Backbone interact. energy: -0.228 local terms energy: -127.710110 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.219 (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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -373.488063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.488063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.769445 (E_RNA) where: Base-Base interactions energy: -252.856 where: short stacking energy: -109.883 Base-Backbone interact. energy: -0.797 local terms energy: -120.115802 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.281 (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: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -341.553155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.553155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.567746 (E_RNA) where: Base-Base interactions energy: -225.469 where: short stacking energy: -100.606 Base-Backbone interact. energy: -0.521 local terms energy: -115.577764 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -286.200422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.200422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.240511 (E_RNA) where: Base-Base interactions energy: -184.064 where: short stacking energy: -69.705 Base-Backbone interact. energy: -0.465 local terms energy: -101.711467 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.040 (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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -319.433780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.433780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.472255 (E_RNA) where: Base-Base interactions energy: -215.023 where: short stacking energy: -90.589 Base-Backbone interact. energy: -0.419 local terms energy: -104.030226 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -490.968304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.968304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.077207 (E_RNA) where: Base-Base interactions energy: -341.161 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.221 local terms energy: -149.694798 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.109 (S_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: 326 Temperature: 0.950000 Total energy: -475.132770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.132770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.169039 (E_RNA) where: Base-Base interactions energy: -321.202 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.164 local terms energy: -153.803278 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.036 (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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -469.141058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.141058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.141058 (E_RNA) where: Base-Base interactions energy: -319.275 where: short stacking energy: -146.697 Base-Backbone interact. energy: -0.006 local terms energy: -149.859928 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -431.041289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.041289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.083026 (E_RNA) where: Base-Base interactions energy: -293.403 where: short stacking energy: -131.319 Base-Backbone interact. energy: -0.510 local terms energy: -137.170249 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.042 (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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -406.618901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.618901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.671133 (E_RNA) where: Base-Base interactions energy: -276.379 where: short stacking energy: -119.808 Base-Backbone interact. energy: -1.224 local terms energy: -129.068278 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.052 (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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -444.152880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.152880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.294724 (E_RNA) where: Base-Base interactions energy: -303.071 where: short stacking energy: -134.003 Base-Backbone interact. energy: -0.537 local terms energy: -140.686527 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.142 (S_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: 326 Temperature: 1.200000 Total energy: -400.526169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.526169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.566390 (E_RNA) where: Base-Base interactions energy: -275.423 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.407 local terms energy: -124.736294 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.040 (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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -364.489757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.489757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.660388 (E_RNA) where: Base-Base interactions energy: -254.275 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.237 local terms energy: -110.148953 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.171 (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: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -286.702636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.702636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.702636 (E_RNA) where: Base-Base interactions energy: -179.741 where: short stacking energy: -79.537 Base-Backbone interact. energy: -0.511 local terms energy: -106.450942 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -291.321217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.321217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.571974 (E_RNA) where: Base-Base interactions energy: -180.391 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.352 local terms energy: -110.829465 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -486.053169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.053169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.120408 (E_RNA) where: Base-Base interactions energy: -339.534 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.008 local terms energy: -146.578253 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.067 (S_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: 327 Temperature: 0.950000 Total energy: -484.145921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.153861 (E_RNA) where: Base-Base interactions energy: -328.823 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.430 local terms energy: -154.901390 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.008 (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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -477.907513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.907513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.135188 (E_RNA) where: Base-Base interactions energy: -332.289 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.647 local terms energy: -145.199254 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -46.681 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: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -432.106441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.106441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.200725 (E_RNA) where: Base-Base interactions energy: -293.738 where: short stacking energy: -136.707 Base-Backbone interact. energy: -0.070 local terms energy: -138.391995 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.094 (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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -436.117584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.117584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.200860 (E_RNA) where: Base-Base interactions energy: -294.244 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.080 local terms energy: -141.877305 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.083 (S_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: 327 Temperature: 1.150000 Total energy: -430.258551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.258551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.399388 (E_RNA) where: Base-Base interactions energy: -298.479 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.366 local terms energy: -131.553880 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.141 (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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -382.379245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.379245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.570143 (E_RNA) where: Base-Base interactions energy: -261.567 where: short stacking energy: -117.067 Base-Backbone interact. energy: -0.946 local terms energy: -120.057224 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -343.309939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.309939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.334962 (E_RNA) where: Base-Base interactions energy: -226.822 where: short stacking energy: -111.447 Base-Backbone interact. energy: 4.157 local terms energy: -120.670363 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.025 (S_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: 327 Temperature: 1.300000 Total energy: -290.729123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.729123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.830545 (E_RNA) where: Base-Base interactions energy: -187.867 where: short stacking energy: -89.811 Base-Backbone interact. energy: -0.223 local terms energy: -102.739730 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -271.338416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.338416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.405399 (E_RNA) where: Base-Base interactions energy: -181.089 where: short stacking energy: -81.550 Base-Backbone interact. energy: 0.208 local terms energy: -90.524531 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.067 (S_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: 328 Temperature: 0.900000 Total energy: -484.056581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.056581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.124536 (E_RNA) where: Base-Base interactions energy: -324.048 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.340 local terms energy: -159.736353 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.068 (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: 328 Temperature: 0.950000 Total energy: -484.895874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.895874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.895874 (E_RNA) where: Base-Base interactions energy: -338.266 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.079 local terms energy: -146.551151 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -469.518406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.518406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.783027 (E_RNA) where: Base-Base interactions energy: -321.788 where: short stacking energy: -159.120 Base-Backbone interact. energy: -1.744 local terms energy: -146.251119 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.265 (S_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: 328 Temperature: 1.050000 Total energy: -421.946787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.946787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.123924 (E_RNA) where: Base-Base interactions energy: -280.769 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.590 local terms energy: -140.764219 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -36.189 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -414.756043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.756043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.818078 (E_RNA) where: Base-Base interactions energy: -284.474 where: short stacking energy: -139.905 Base-Backbone interact. energy: -0.151 local terms energy: -130.192757 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.062 (S_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: 328 Temperature: 1.150000 Total energy: -413.890104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.890104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.014166 (E_RNA) where: Base-Base interactions energy: -285.344 where: short stacking energy: -130.280 Base-Backbone interact. energy: -0.072 local terms energy: -128.598892 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.124 (S_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: 328 Temperature: 1.200000 Total energy: -391.807190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.807190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.160379 (E_RNA) where: Base-Base interactions energy: -267.300 where: short stacking energy: -117.995 Base-Backbone interact. energy: 1.241 local terms energy: -126.101212 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -30.117 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: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -346.878267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.878267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.878267 (E_RNA) where: Base-Base interactions energy: -249.742 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.316 local terms energy: -96.820419 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -289.149109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.149109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.149109 (E_RNA) where: Base-Base interactions energy: -182.387 where: short stacking energy: -81.778 Base-Backbone interact. energy: -2.650 local terms energy: -104.111769 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -266.289561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.289561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.402756 (E_RNA) where: Base-Base interactions energy: -168.524 where: short stacking energy: -79.853 Base-Backbone interact. energy: -0.473 local terms energy: -97.405711 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.113 (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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -491.688859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.688859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.916535 (E_RNA) where: Base-Base interactions energy: -336.026 where: short stacking energy: -158.882 Base-Backbone interact. energy: -1.900 local terms energy: -153.990556 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -47.872 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: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -477.244758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.244758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.314100 (E_RNA) where: Base-Base interactions energy: -318.738 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.000 local terms energy: -158.575647 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -46.514 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: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -465.815603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.815603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.920538 (E_RNA) where: Base-Base interactions energy: -309.359 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.056 local terms energy: -156.505935 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.105 (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: 329 Temperature: 1.050000 Total energy: -421.133601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.133601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.284769 (E_RNA) where: Base-Base interactions energy: -290.633 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.142 local terms energy: -130.509939 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.151 (S_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: 329 Temperature: 1.100000 Total energy: -410.692492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.692492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.766908 (E_RNA) where: Base-Base interactions energy: -276.709 where: short stacking energy: -134.372 Base-Backbone interact. energy: -1.220 local terms energy: -132.838225 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.074 (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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -415.312313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.312313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.471888 (E_RNA) where: Base-Base interactions energy: -282.169 where: short stacking energy: -138.409 Base-Backbone interact. energy: -0.019 local terms energy: -133.283560 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.160 (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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -407.542639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.542639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.619757 (E_RNA) where: Base-Base interactions energy: -280.711 where: short stacking energy: -126.964 Base-Backbone interact. energy: -0.084 local terms energy: -126.824385 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. 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: -328.998011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.998011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.105437 (E_RNA) where: Base-Base interactions energy: -215.185 where: short stacking energy: -107.363 Base-Backbone interact. energy: -0.317 local terms energy: -113.603287 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -290.983700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.983700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.983700 (E_RNA) where: Base-Base interactions energy: -190.281 where: short stacking energy: -86.019 Base-Backbone interact. energy: -0.563 local terms energy: -100.139400 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -273.259829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.259829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.328603 (E_RNA) where: Base-Base interactions energy: -173.576 where: short stacking energy: -74.907 Base-Backbone interact. energy: -0.642 local terms energy: -99.110801 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -10.306 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: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -488.334748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.334748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.404877 (E_RNA) where: Base-Base interactions energy: -331.425 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.019 local terms energy: -156.961143 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.070 (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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -480.799599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.799599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.016528 (E_RNA) where: Base-Base interactions energy: -326.485 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.601 local terms energy: -153.929776 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.217 (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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -468.524463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.524463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.830352 (E_RNA) where: Base-Base interactions energy: -316.667 where: short stacking energy: -144.337 Base-Backbone interact. energy: -1.916 local terms energy: -150.248256 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.306 (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: 330 Temperature: 1.050000 Total energy: -420.932068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.932068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.190415 (E_RNA) where: Base-Base interactions energy: -281.077 where: short stacking energy: -135.703 Base-Backbone interact. energy: -0.301 local terms energy: -139.812071 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -34.681 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: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -443.805023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.805023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.978347 (E_RNA) where: Base-Base interactions energy: -298.663 where: short stacking energy: -128.770 Base-Backbone interact. energy: -0.299 local terms energy: -145.016534 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -396.043312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.043312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.133407 (E_RNA) where: Base-Base interactions energy: -267.069 where: short stacking energy: -124.573 Base-Backbone interact. energy: -0.537 local terms energy: -128.527519 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.090 (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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -335.929413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.929413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.240107 (E_RNA) where: Base-Base interactions energy: -217.853 where: short stacking energy: -97.579 Base-Backbone interact. energy: 0.203 local terms energy: -118.590146 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -24.208 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: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -378.406333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.406333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.710963 (E_RNA) where: Base-Base interactions energy: -248.421 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.877 local terms energy: -129.412559 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -27.742 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -291.425581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.425581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.557659 (E_RNA) where: Base-Base interactions energy: -189.576 where: short stacking energy: -95.459 Base-Backbone interact. energy: -0.477 local terms energy: -101.504111 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -302.035362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.035362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.072548 (E_RNA) where: Base-Base interactions energy: -208.966 where: short stacking energy: -87.324 Base-Backbone interact. energy: -1.044 local terms energy: -92.062398 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -486.804490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.804490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.869774 (E_RNA) where: Base-Base interactions energy: -326.658 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.034 local terms energy: -160.177925 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -47.356 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: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -479.893516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.893516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.926000 (E_RNA) where: Base-Base interactions energy: -328.474 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.244 local terms energy: -151.207823 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.032 (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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -468.937854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.937854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.939580 (E_RNA) where: Base-Base interactions energy: -329.334 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.728 local terms energy: -138.877054 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.002 (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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -461.738131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.738131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.762926 (E_RNA) where: Base-Base interactions energy: -321.375 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.001 local terms energy: -140.386795 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -401.627116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.627116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.713290 (E_RNA) where: Base-Base interactions energy: -267.650 where: short stacking energy: -126.375 Base-Backbone interact. energy: 0.484 local terms energy: -134.547036 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -416.059968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.059968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.229494 (E_RNA) where: Base-Base interactions energy: -287.219 where: short stacking energy: -131.823 Base-Backbone interact. energy: -0.111 local terms energy: -128.899063 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -345.731352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.731352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.059303 (E_RNA) where: Base-Base interactions energy: -226.498 where: short stacking energy: -103.080 Base-Backbone interact. energy: 0.054 local terms energy: -119.615313 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -17.114 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -342.849572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.849572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.014600 (E_RNA) where: Base-Base interactions energy: -242.276 where: short stacking energy: -103.759 Base-Backbone interact. energy: 1.566 local terms energy: -102.304751 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.165 (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: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -272.636848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.636848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.713933 (E_RNA) where: Base-Base interactions energy: -178.159 where: short stacking energy: -85.347 Base-Backbone interact. energy: 0.319 local terms energy: -94.873267 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -321.730699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.730699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.805603 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -94.740 Base-Backbone interact. energy: 0.265 local terms energy: -105.391832 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.075 (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: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -485.621307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.621307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.642015 (E_RNA) where: Base-Base interactions energy: -335.384 where: short stacking energy: -164.530 Base-Backbone interact. energy: 1.035 local terms energy: -151.293069 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.021 (S_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: 332 Temperature: 0.950000 Total energy: -474.407847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.407847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.447213 (E_RNA) where: Base-Base interactions energy: -325.566 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.081 local terms energy: -148.799454 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.039 (S_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: 332 Temperature: 1.000000 Total energy: -469.900661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.900661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.074550 (E_RNA) where: Base-Base interactions energy: -324.305 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.025 local terms energy: -145.744582 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -46.769 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: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -467.982803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.982803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.989137 (E_RNA) where: Base-Base interactions energy: -314.185 where: short stacking energy: -137.206 Base-Backbone interact. energy: -0.003 local terms energy: -153.800974 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.006 (S_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: 332 Temperature: 1.100000 Total energy: -418.202404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.202404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.358953 (E_RNA) where: Base-Base interactions energy: -290.465 where: short stacking energy: -126.260 Base-Backbone interact. energy: -0.349 local terms energy: -127.544621 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.157 (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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -395.399026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.399026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.399026 (E_RNA) where: Base-Base interactions energy: -270.924 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.136 local terms energy: -124.338557 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -338.507821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.507821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.511519 (E_RNA) where: Base-Base interactions energy: -226.370 where: short stacking energy: -93.213 Base-Backbone interact. energy: 0.328 local terms energy: -112.470348 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.004 (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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -336.271615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.271615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.313277 (E_RNA) where: Base-Base interactions energy: -221.745 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.173 local terms energy: -114.395508 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.042 (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: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -333.961742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.961742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.114321 (E_RNA) where: Base-Base interactions energy: -221.487 where: short stacking energy: -98.556 Base-Backbone interact. energy: -0.869 local terms energy: -111.758475 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -271.427375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.427375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.614516 (E_RNA) where: Base-Base interactions energy: -177.934 where: short stacking energy: -82.612 Base-Backbone interact. energy: 1.697 local terms energy: -95.377455 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -490.215904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.215904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.238668 (E_RNA) where: Base-Base interactions energy: -328.888 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.284 local terms energy: -161.066632 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.023 (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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -475.734590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.734590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.883814 (E_RNA) where: Base-Base interactions energy: -325.599 where: short stacking energy: -150.147 Base-Backbone interact. energy: -0.002 local terms energy: -150.282758 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.149 (S_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: 333 Temperature: 1.000000 Total energy: -477.985065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.985065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.991266 (E_RNA) where: Base-Base interactions energy: -319.685 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.202 local terms energy: -158.104061 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.006 (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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -461.086011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.086011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.086047 (E_RNA) where: Base-Base interactions energy: -321.578 where: short stacking energy: -145.646 Base-Backbone interact. energy: 1.673 local terms energy: -141.181746 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -405.858251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.858251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.916114 (E_RNA) where: Base-Base interactions energy: -277.379 where: short stacking energy: -127.893 Base-Backbone interact. energy: -0.394 local terms energy: -128.143058 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.058 (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: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -401.516673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.516673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.527586 (E_RNA) where: Base-Base interactions energy: -273.624 where: short stacking energy: -125.265 Base-Backbone interact. energy: -0.174 local terms energy: -127.729139 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.011 (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: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -331.415675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.415675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.601021 (E_RNA) where: Base-Base interactions energy: -217.886 where: short stacking energy: -96.537 Base-Backbone interact. energy: 2.970 local terms energy: -116.684944 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -337.460238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.460238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.654708 (E_RNA) where: Base-Base interactions energy: -225.230 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.244 local terms energy: -112.181282 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.194 (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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -351.232129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.232129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.297010 (E_RNA) where: Base-Base interactions energy: -233.037 where: short stacking energy: -98.857 Base-Backbone interact. energy: -0.114 local terms energy: -118.146272 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -26.626 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -266.219524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.219524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.270288 (E_RNA) where: Base-Base interactions energy: -181.739 where: short stacking energy: -85.389 Base-Backbone interact. energy: -0.745 local terms energy: -83.786461 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.051 (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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -488.066626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.066626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.235259 (E_RNA) where: Base-Base interactions energy: -339.056 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.338 local terms energy: -148.841771 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.169 (S_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: 334 Temperature: 0.950000 Total energy: -478.662565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.662565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.662565 (E_RNA) where: Base-Base interactions energy: -328.777 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.048 local terms energy: -149.838188 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -469.321297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.321297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.426270 (E_RNA) where: Base-Base interactions energy: -316.794 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.486 local terms energy: -152.146645 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.105 (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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -462.578271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.578271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.647625 (E_RNA) where: Base-Base interactions energy: -319.150 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.001 local terms energy: -143.495810 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -46.817 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: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -455.517460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.517460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.545601 (E_RNA) where: Base-Base interactions energy: -306.691 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.066 local terms energy: -148.788513 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -416.413209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.413209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.619343 (E_RNA) where: Base-Base interactions energy: -298.045 where: short stacking energy: -124.715 Base-Backbone interact. energy: 0.341 local terms energy: -118.914889 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.206 (S_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: 334 Temperature: 1.200000 Total energy: -334.158941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.158941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.236529 (E_RNA) where: Base-Base interactions energy: -217.422 where: short stacking energy: -104.489 Base-Backbone interact. energy: -0.356 local terms energy: -116.458620 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -340.789009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.789009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.838088 (E_RNA) where: Base-Base interactions energy: -216.816 where: short stacking energy: -100.266 Base-Backbone interact. energy: -0.699 local terms energy: -123.322224 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.049 (S_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: 334 Temperature: 1.300000 Total energy: -335.180664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.180664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.205178 (E_RNA) where: Base-Base interactions energy: -226.410 where: short stacking energy: -99.510 Base-Backbone interact. energy: -0.311 local terms energy: -108.484741 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -294.396693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.396693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.575162 (E_RNA) where: Base-Base interactions energy: -189.531 where: short stacking energy: -87.867 Base-Backbone interact. energy: -1.549 local terms energy: -103.494737 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.178 (S_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: 335 Temperature: 0.900000 Total energy: -486.262390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.262390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.315818 (E_RNA) where: Base-Base interactions energy: -339.876 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.002 local terms energy: -146.437695 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.053 (S_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: 335 Temperature: 0.950000 Total energy: -480.557867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.557867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.665668 (E_RNA) where: Base-Base interactions energy: -336.852 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.304 local terms energy: -143.509045 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.108 (S_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: 335 Temperature: 1.000000 Total energy: -473.341938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.341938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.403481 (E_RNA) where: Base-Base interactions energy: -332.594 where: short stacking energy: -149.710 Base-Backbone interact. energy: -0.290 local terms energy: -140.519607 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.062 (S_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: 335 Temperature: 1.050000 Total energy: -458.702046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.702046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.756300 (E_RNA) where: Base-Base interactions energy: -319.970 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.258 local terms energy: -138.528377 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. 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: -468.953954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.953954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.095037 (E_RNA) where: Base-Base interactions energy: -323.609 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.059 local terms energy: -145.427053 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.141 (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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -422.253635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.253635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.266836 (E_RNA) where: Base-Base interactions energy: -291.207 where: short stacking energy: -133.408 Base-Backbone interact. energy: -0.208 local terms energy: -130.851562 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.013 (S_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: 335 Temperature: 1.200000 Total energy: -332.080386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.080386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.158188 (E_RNA) where: Base-Base interactions energy: -212.156 where: short stacking energy: -96.923 Base-Backbone interact. energy: 0.010 local terms energy: -120.012597 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -329.092770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.092770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.092770 (E_RNA) where: Base-Base interactions energy: -220.496 where: short stacking energy: -94.327 Base-Backbone interact. energy: -0.791 local terms energy: -107.805286 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -314.994620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.994620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.192093 (E_RNA) where: Base-Base interactions energy: -214.626 where: short stacking energy: -95.192 Base-Backbone interact. energy: 2.067 local terms energy: -102.632537 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -318.308653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.308653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.450366 (E_RNA) where: Base-Base interactions energy: -210.984 where: short stacking energy: -83.478 Base-Backbone interact. energy: -0.338 local terms energy: -107.128430 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.142 (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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -499.711801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.711801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.758285 (E_RNA) where: Base-Base interactions energy: -348.732 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.302 local terms energy: -150.724516 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.046 (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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -479.244906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.244906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.455585 (E_RNA) where: Base-Base interactions energy: -329.669 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.573 local terms energy: -149.213547 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -45.810 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: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -474.542292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.542292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.579551 (E_RNA) where: Base-Base interactions energy: -328.697 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.003 local terms energy: -145.879804 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.037 (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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -473.242120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.282385 (E_RNA) where: Base-Base interactions energy: -325.356 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.046 local terms energy: -147.880708 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.040 (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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -458.219328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.219328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.232651 (E_RNA) where: Base-Base interactions energy: -313.874 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.221 local terms energy: -144.137794 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -399.994838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.994838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.593358 (E_RNA) where: Base-Base interactions energy: -264.384 where: short stacking energy: -126.012 Base-Backbone interact. energy: -0.060 local terms energy: -136.149031 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -34.740 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -341.828557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.828557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.041735 (E_RNA) where: Base-Base interactions energy: -220.222 where: short stacking energy: -104.927 Base-Backbone interact. energy: 0.523 local terms energy: -122.343257 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -28.733 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: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -336.314268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.314268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.379535 (E_RNA) where: Base-Base interactions energy: -224.968 where: short stacking energy: -112.994 Base-Backbone interact. energy: 0.952 local terms energy: -112.362944 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -25.698 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -287.633601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.633601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.732836 (E_RNA) where: Base-Base interactions energy: -179.198 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.305 local terms energy: -108.230015 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.099 (S_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: 336 Temperature: 1.350000 Total energy: -300.091781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.091781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.585487 (E_RNA) where: Base-Base interactions energy: -210.003 where: short stacking energy: -93.578 Base-Backbone interact. energy: -0.375 local terms energy: -90.207032 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 0.494 (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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -495.693550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.693550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.791707 (E_RNA) where: Base-Base interactions energy: -337.045 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.065 local terms energy: -158.681770 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.098 (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: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -474.685180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.685180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.755118 (E_RNA) where: Base-Base interactions energy: -324.945 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.071 local terms energy: -149.739851 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.070 (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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -461.282124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.282124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.307436 (E_RNA) where: Base-Base interactions energy: -321.125 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.015 local terms energy: -140.167874 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.025 (S_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: 337 Temperature: 1.050000 Total energy: -460.749802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.749802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.801454 (E_RNA) where: Base-Base interactions energy: -311.834 where: short stacking energy: -130.773 Base-Backbone interact. energy: -0.025 local terms energy: -148.943093 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.052 (S_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: 337 Temperature: 1.100000 Total energy: -453.774452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.774452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.774452 (E_RNA) where: Base-Base interactions energy: -303.513 where: short stacking energy: -145.019 Base-Backbone interact. energy: -0.163 local terms energy: -150.097739 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -412.633499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.633499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.663640 (E_RNA) where: Base-Base interactions energy: -287.604 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.020 local terms energy: -125.039094 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.030 (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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -337.275971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.275971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.478817 (E_RNA) where: Base-Base interactions energy: -226.089 where: short stacking energy: -90.578 Base-Backbone interact. energy: -0.801 local terms energy: -110.588770 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.203 (S_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: 337 Temperature: 1.250000 Total energy: -291.619006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.619006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.898721 (E_RNA) where: Base-Base interactions energy: -185.545 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.494 local terms energy: -105.859724 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.280 (S_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: 337 Temperature: 1.300000 Total energy: -338.014853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.014853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.038019 (E_RNA) where: Base-Base interactions energy: -224.286 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.025 local terms energy: -113.727363 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.023 (S_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: 337 Temperature: 1.350000 Total energy: -296.416705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.416705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.554565 (E_RNA) where: Base-Base interactions energy: -189.691 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.204 local terms energy: -106.659695 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.138 (S_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: 338 Temperature: 0.900000 Total energy: -489.504484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.504484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.788641 (E_RNA) where: Base-Base interactions energy: -327.833 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.084 local terms energy: -161.872150 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.284 (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: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -473.109153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.109153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.436862 (E_RNA) where: Base-Base interactions energy: -326.278 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.693 local terms energy: -146.465764 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -42.489 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: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -472.135712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.135712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.153159 (E_RNA) where: Base-Base interactions energy: -320.843 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.901 local terms energy: -150.409298 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.017 (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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -464.778154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.778154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.792344 (E_RNA) where: Base-Base interactions energy: -311.656 where: short stacking energy: -141.774 Base-Backbone interact. energy: -0.396 local terms energy: -152.740755 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.014 (S_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: 338 Temperature: 1.100000 Total energy: -447.516935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.516935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.607307 (E_RNA) where: Base-Base interactions energy: -310.329 where: short stacking energy: -147.149 Base-Backbone interact. energy: 0.385 local terms energy: -137.663454 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.090 (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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -396.796317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.796317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.881607 (E_RNA) where: Base-Base interactions energy: -263.577 where: short stacking energy: -122.619 Base-Backbone interact. energy: -0.040 local terms energy: -133.264366 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.085 (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: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -321.701536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.701536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.007818 (E_RNA) where: Base-Base interactions energy: -208.512 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.014 local terms energy: -113.482246 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.306 (S_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: 338 Temperature: 1.250000 Total energy: -325.354853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.354853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.475658 (E_RNA) where: Base-Base interactions energy: -219.617 where: short stacking energy: -107.513 Base-Backbone interact. energy: -0.179 local terms energy: -105.680054 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.121 (S_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: 338 Temperature: 1.300000 Total energy: -285.228560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.228560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.303341 (E_RNA) where: Base-Base interactions energy: -188.782 where: short stacking energy: -80.608 Base-Backbone interact. energy: -1.359 local terms energy: -95.162280 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.075 (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: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -287.434023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.434023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.435724 (E_RNA) where: Base-Base interactions energy: -178.223 where: short stacking energy: -79.178 Base-Backbone interact. energy: -0.524 local terms energy: -108.689182 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.002 (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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -502.392426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.392426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.403174 (E_RNA) where: Base-Base interactions energy: -348.084 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.676 local terms energy: -153.643606 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.011 (S_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: 339 Temperature: 0.950000 Total energy: -482.441063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.441063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.650454 (E_RNA) where: Base-Base interactions energy: -334.546 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.152 local terms energy: -147.951939 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.209 (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: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -473.785913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.785913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.852553 (E_RNA) where: Base-Base interactions energy: -328.377 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.130 local terms energy: -145.346138 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.067 (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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -476.354138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.354138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.466321 (E_RNA) where: Base-Base interactions energy: -317.465 where: short stacking energy: -150.312 Base-Backbone interact. energy: -2.486 local terms energy: -156.515054 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.112 (S_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: 339 Temperature: 1.100000 Total energy: -440.726537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.726537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.850153 (E_RNA) where: Base-Base interactions energy: -304.031 where: short stacking energy: -132.296 Base-Backbone interact. energy: 1.704 local terms energy: -138.523060 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.124 (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: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -437.376195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.376195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.432574 (E_RNA) where: Base-Base interactions energy: -296.544 where: short stacking energy: -137.651 Base-Backbone interact. energy: -0.241 local terms energy: -140.647412 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -313.288430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.288430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.671586 (E_RNA) where: Base-Base interactions energy: -206.460 where: short stacking energy: -94.050 Base-Backbone interact. energy: -0.175 local terms energy: -107.036773 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -19.695 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -340.619529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.619529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.765953 (E_RNA) where: Base-Base interactions energy: -233.270 where: short stacking energy: -110.692 Base-Backbone interact. energy: -0.128 local terms energy: -107.368336 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.146 (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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -299.891645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.891645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.935253 (E_RNA) where: Base-Base interactions energy: -200.468 where: short stacking energy: -81.802 Base-Backbone interact. energy: -0.681 local terms energy: -98.785921 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 0.044 (S_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: 339 Temperature: 1.350000 Total energy: -285.962392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.962392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.046769 (E_RNA) where: Base-Base interactions energy: -196.928 where: short stacking energy: -90.056 Base-Backbone interact. energy: 0.783 local terms energy: -89.901384 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.084 (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: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -489.953070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.953070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.986772 (E_RNA) where: Base-Base interactions energy: -339.599 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.551 local terms energy: -149.837271 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.034 (S_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: 340 Temperature: 0.950000 Total energy: -488.944356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.944356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.973195 (E_RNA) where: Base-Base interactions energy: -342.348 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.240 local terms energy: -146.385316 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.029 (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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -479.068265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.068265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.070489 (E_RNA) where: Base-Base interactions energy: -321.450 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.003 local terms energy: -157.617536 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.002 (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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -458.637884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.637884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.805919 (E_RNA) where: Base-Base interactions energy: -312.689 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.061 local terms energy: -146.056363 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.168 (S_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: 340 Temperature: 1.100000 Total energy: -454.959679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.959679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.047987 (E_RNA) where: Base-Base interactions energy: -317.016 where: short stacking energy: -139.143 Base-Backbone interact. energy: -0.126 local terms energy: -137.906386 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -440.802697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.802697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.935009 (E_RNA) where: Base-Base interactions energy: -308.693 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.170 local terms energy: -132.071338 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -327.056056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.056056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.207804 (E_RNA) where: Base-Base interactions energy: -204.244 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.525 local terms energy: -122.438097 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.152 (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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -303.650471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.650471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.905348 (E_RNA) where: Base-Base interactions energy: -210.486 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.186 local terms energy: -93.233595 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.255 (S_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: 340 Temperature: 1.300000 Total energy: -289.367962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.367962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.409043 (E_RNA) where: Base-Base interactions energy: -192.204 where: short stacking energy: -96.667 Base-Backbone interact. energy: -0.477 local terms energy: -96.728227 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.041 (S_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: 340 Temperature: 1.350000 Total energy: -289.682372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.682372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.746559 (E_RNA) where: Base-Base interactions energy: -196.627 where: short stacking energy: -85.161 Base-Backbone interact. energy: -0.475 local terms energy: -92.644876 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.064 (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: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -498.659988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.659988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.821607 (E_RNA) where: Base-Base interactions energy: -341.764 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.257 local terms energy: -156.800820 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.162 (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: 341 Temperature: 0.950000 Total energy: -481.852961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.041172 (E_RNA) where: Base-Base interactions energy: -329.649 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.003 local terms energy: -152.388980 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.188 (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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -468.482804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.482804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.714081 (E_RNA) where: Base-Base interactions energy: -322.088 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.238 local terms energy: -146.388194 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -454.696547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.696547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.807026 (E_RNA) where: Base-Base interactions energy: -325.353 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.255 local terms energy: -129.199198 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.110 (S_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: 341 Temperature: 1.100000 Total energy: -454.078234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.078234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.124153 (E_RNA) where: Base-Base interactions energy: -319.900 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.517 local terms energy: -133.707765 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.046 (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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -411.924390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.029425 (E_RNA) where: Base-Base interactions energy: -281.714 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.033 local terms energy: -130.281882 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -359.381709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.381709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.400391 (E_RNA) where: Base-Base interactions energy: -240.447 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.237 local terms energy: -118.716056 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.019 (S_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: 341 Temperature: 1.250000 Total energy: -330.141378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.141378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.343785 (E_RNA) where: Base-Base interactions energy: -225.363 where: short stacking energy: -102.686 Base-Backbone interact. energy: -0.401 local terms energy: -104.579753 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.202 (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: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -288.714865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.714865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.799933 (E_RNA) where: Base-Base interactions energy: -178.455 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.588 local terms energy: -109.757713 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.085 (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: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -299.070604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.070604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.097819 (E_RNA) where: Base-Base interactions energy: -191.521 where: short stacking energy: -86.646 Base-Backbone interact. energy: 1.888 local terms energy: -109.464291 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.027 (S_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: 342 Temperature: 0.900000 Total energy: -486.013386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.013386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.064617 (E_RNA) where: Base-Base interactions energy: -325.936 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.050 local terms energy: -160.078321 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.051 (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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -472.139971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.139971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.400779 (E_RNA) where: Base-Base interactions energy: -328.977 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.051 local terms energy: -143.373045 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.261 (S_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: 342 Temperature: 1.000000 Total energy: -482.190117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.190117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.416353 (E_RNA) where: Base-Base interactions energy: -328.013 where: short stacking energy: -150.472 Base-Backbone interact. energy: 0.848 local terms energy: -155.251450 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -464.394273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.394273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500230 (E_RNA) where: Base-Base interactions energy: -314.737 where: short stacking energy: -138.261 Base-Backbone interact. energy: -0.120 local terms energy: -149.642457 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.106 (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: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -454.699003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.699003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.781946 (E_RNA) where: Base-Base interactions energy: -307.409 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.610 local terms energy: -146.762533 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -399.384502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.384502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.439739 (E_RNA) where: Base-Base interactions energy: -269.735 where: short stacking energy: -125.738 Base-Backbone interact. energy: -0.313 local terms energy: -129.391182 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -388.866786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.866786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.293954 (E_RNA) where: Base-Base interactions energy: -261.697 where: short stacking energy: -126.857 Base-Backbone interact. energy: -1.200 local terms energy: -126.397085 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.427 (S_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: 342 Temperature: 1.250000 Total energy: -332.831673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.831673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.947740 (E_RNA) where: Base-Base interactions energy: -218.715 where: short stacking energy: -98.272 Base-Backbone interact. energy: -0.294 local terms energy: -113.939135 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.116 (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: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -284.549742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.549742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.891141 (E_RNA) where: Base-Base interactions energy: -185.934 where: short stacking energy: -84.228 Base-Backbone interact. energy: -0.280 local terms energy: -98.676369 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.341 (S_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: 342 Temperature: 1.350000 Total energy: -284.902275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.902275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.006701 (E_RNA) where: Base-Base interactions energy: -181.176 where: short stacking energy: -77.203 Base-Backbone interact. energy: -1.798 local terms energy: -102.032183 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.104 (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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -491.731576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.731576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.746428 (E_RNA) where: Base-Base interactions energy: -337.841 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.011 local terms energy: -153.894996 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.015 (S_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: 343 Temperature: 0.950000 Total energy: -482.957078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.957078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.979622 (E_RNA) where: Base-Base interactions energy: -326.890 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.171 local terms energy: -155.918727 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.023 (S_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: 343 Temperature: 1.000000 Total energy: -470.077630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.077630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124512 (E_RNA) where: Base-Base interactions energy: -323.200 where: short stacking energy: -146.536 Base-Backbone interact. energy: -2.609 local terms energy: -144.316253 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 0.047 (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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -464.447726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.447726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.589279 (E_RNA) where: Base-Base interactions energy: -316.568 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.992 local terms energy: -147.029478 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.142 (S_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: 343 Temperature: 1.100000 Total energy: -454.992312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.992312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.133360 (E_RNA) where: Base-Base interactions energy: -309.218 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.374 local terms energy: -145.541046 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.141 (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: 343 Temperature: 1.150000 Total energy: -410.039162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.039162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.200140 (E_RNA) where: Base-Base interactions energy: -283.451 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.023 local terms energy: -126.725979 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -401.573330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.573330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.716195 (E_RNA) where: Base-Base interactions energy: -271.896 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.211 local terms energy: -129.608956 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.143 (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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -291.945017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.945017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.971585 (E_RNA) where: Base-Base interactions energy: -184.651 where: short stacking energy: -86.197 Base-Backbone interact. energy: -0.635 local terms energy: -106.686168 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.027 (S_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: 343 Temperature: 1.300000 Total energy: -327.250716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.250716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.322479 (E_RNA) where: Base-Base interactions energy: -214.724 where: short stacking energy: -89.829 Base-Backbone interact. energy: 0.305 local terms energy: -112.904138 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.072 (S_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: 343 Temperature: 1.350000 Total energy: -296.061963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.061963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.332379 (E_RNA) where: Base-Base interactions energy: -181.499 where: short stacking energy: -81.072 Base-Backbone interact. energy: -0.504 local terms energy: -114.329581 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -21.790 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -482.620866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.620866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.637121 (E_RNA) where: Base-Base interactions energy: -328.744 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.153 local terms energy: -153.740480 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.016 (S_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: 344 Temperature: 0.950000 Total energy: -489.949910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.949910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.029495 (E_RNA) where: Base-Base interactions energy: -335.106 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.004 local terms energy: -154.920107 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -473.573739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.573739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.680028 (E_RNA) where: Base-Base interactions energy: -331.010 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.002 local terms energy: -142.667304 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -456.045197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.045197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.092148 (E_RNA) where: Base-Base interactions energy: -315.320 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.903 local terms energy: -139.869079 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.047 (S_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: 344 Temperature: 1.100000 Total energy: -445.162547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.162547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.329152 (E_RNA) where: Base-Base interactions energy: -316.479 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.205 local terms energy: -128.645213 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.167 (S_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: 344 Temperature: 1.150000 Total energy: -400.354832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.354832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.420334 (E_RNA) where: Base-Base interactions energy: -266.235 where: short stacking energy: -120.241 Base-Backbone interact. energy: -1.275 local terms energy: -132.909723 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -426.760575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.760575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.789171 (E_RNA) where: Base-Base interactions energy: -275.340 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.072 local terms energy: -151.376961 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.029 (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: 344 Temperature: 1.250000 Total energy: -300.651737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.651737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.757636 (E_RNA) where: Base-Base interactions energy: -201.213 where: short stacking energy: -97.681 Base-Backbone interact. energy: -0.206 local terms energy: -99.339037 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -321.681786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.681786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.777346 (E_RNA) where: Base-Base interactions energy: -205.555 where: short stacking energy: -93.472 Base-Backbone interact. energy: 0.726 local terms energy: -116.948597 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.096 (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: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -305.761451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.761451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.251532 (E_RNA) where: Base-Base interactions energy: -197.734 where: short stacking energy: -91.975 Base-Backbone interact. energy: -0.313 local terms energy: -108.204393 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -16.443 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: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -488.727669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.727669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.760296 (E_RNA) where: Base-Base interactions energy: -325.008 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.827 local terms energy: -162.925226 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.033 (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: 345 Temperature: 0.950000 Total energy: -475.624341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.624341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.961474 (E_RNA) where: Base-Base interactions energy: -321.032 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.294 local terms energy: -154.635589 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.337 (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: 345 Temperature: 1.000000 Total energy: -472.800264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.800264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.842303 (E_RNA) where: Base-Base interactions energy: -320.276 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.012 local terms energy: -152.553916 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.042 (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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -460.565137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.565137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.581347 (E_RNA) where: Base-Base interactions energy: -315.967 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.615 local terms energy: -143.999111 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.016 (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: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -425.113791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.113791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.263663 (E_RNA) where: Base-Base interactions energy: -290.301 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.679 local terms energy: -134.283603 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.150 (S_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: 345 Temperature: 1.150000 Total energy: -401.793099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.793099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.875603 (E_RNA) where: Base-Base interactions energy: -273.492 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.320 local terms energy: -128.063782 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.083 (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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -404.914519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.914519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.099713 (E_RNA) where: Base-Base interactions energy: -276.200 where: short stacking energy: -135.729 Base-Backbone interact. energy: -0.110 local terms energy: -128.790078 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.185 (S_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: 345 Temperature: 1.250000 Total energy: -300.836056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.836056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.879418 (E_RNA) where: Base-Base interactions energy: -207.655 where: short stacking energy: -92.915 Base-Backbone interact. energy: -0.257 local terms energy: -92.967729 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.043 (S_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: 345 Temperature: 1.300000 Total energy: -328.013093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.013093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.108243 (E_RNA) where: Base-Base interactions energy: -205.627 where: short stacking energy: -94.425 Base-Backbone interact. energy: -0.493 local terms energy: -121.988023 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.095 (S_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: 345 Temperature: 1.350000 Total energy: -286.273965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.273965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.440258 (E_RNA) where: Base-Base interactions energy: -180.414 where: short stacking energy: -75.077 Base-Backbone interact. energy: -0.421 local terms energy: -105.605309 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -490.372613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.372613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.435639 (E_RNA) where: Base-Base interactions energy: -336.671 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.335 local terms energy: -153.430227 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -482.109381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.109381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.232851 (E_RNA) where: Base-Base interactions energy: -324.491 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.008 local terms energy: -157.734176 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.123 (S_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: 346 Temperature: 1.000000 Total energy: -472.162005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.162005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.173448 (E_RNA) where: Base-Base interactions energy: -329.312 where: short stacking energy: -142.946 Base-Backbone interact. energy: 1.507 local terms energy: -144.368007 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.011 (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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -452.286550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.286550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.286550 (E_RNA) where: Base-Base interactions energy: -319.121 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.204 local terms energy: -132.961500 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -418.763247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.763247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.795317 (E_RNA) where: Base-Base interactions energy: -280.657 where: short stacking energy: -124.070 Base-Backbone interact. energy: -1.059 local terms energy: -137.079089 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.032 (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: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -418.458893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.458893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.485962 (E_RNA) where: Base-Base interactions energy: -289.834 where: short stacking energy: -130.507 Base-Backbone interact. energy: -0.002 local terms energy: -128.650062 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -401.812318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.812318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.888103 (E_RNA) where: Base-Base interactions energy: -269.398 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.217 local terms energy: -132.273132 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.076 (S_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: 346 Temperature: 1.250000 Total energy: -331.124526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.124526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.144499 (E_RNA) where: Base-Base interactions energy: -218.821 where: short stacking energy: -91.095 Base-Backbone interact. energy: -0.103 local terms energy: -112.221039 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.020 (S_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: 346 Temperature: 1.300000 Total energy: -305.993490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.993490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.564389 (E_RNA) where: Base-Base interactions energy: -207.685 where: short stacking energy: -101.369 Base-Backbone interact. energy: 0.068 local terms energy: -98.947805 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -21.164 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -320.222443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.222443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.274282 (E_RNA) where: Base-Base interactions energy: -215.017 where: short stacking energy: -92.858 Base-Backbone interact. energy: -0.517 local terms energy: -104.739702 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -486.362182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.362182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.443074 (E_RNA) where: Base-Base interactions energy: -323.279 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.380 local terms energy: -162.783330 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.081 (S_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: 347 Temperature: 0.950000 Total energy: -479.746148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.746148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.791676 (E_RNA) where: Base-Base interactions energy: -333.452 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.019 local terms energy: -146.321206 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.046 (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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -478.070250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.070250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.154688 (E_RNA) where: Base-Base interactions energy: -326.587 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.002 local terms energy: -151.565092 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -465.721122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.721122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.799039 (E_RNA) where: Base-Base interactions energy: -325.271 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.176 local terms energy: -140.351871 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.078 (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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -440.243529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.243529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.414114 (E_RNA) where: Base-Base interactions energy: -307.159 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.427 local terms energy: -132.828385 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.171 (S_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: 347 Temperature: 1.150000 Total energy: -415.299637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.299637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.340460 (E_RNA) where: Base-Base interactions energy: -276.253 where: short stacking energy: -129.573 Base-Backbone interact. energy: 0.080 local terms energy: -139.167616 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.041 (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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -399.332883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.332883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.460979 (E_RNA) where: Base-Base interactions energy: -267.917 where: short stacking energy: -121.988 Base-Backbone interact. energy: -0.425 local terms energy: -131.118532 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.128 (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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -295.322986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.322986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.605599 (E_RNA) where: Base-Base interactions energy: -193.696 where: short stacking energy: -92.174 Base-Backbone interact. energy: -0.207 local terms energy: -101.702306 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.283 (S_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: 347 Temperature: 1.300000 Total energy: -318.051602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.051602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.250410 (E_RNA) where: Base-Base interactions energy: -215.899 where: short stacking energy: -106.992 Base-Backbone interact. energy: -0.169 local terms energy: -102.182107 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -25.994 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -309.752654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.752654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.836771 (E_RNA) where: Base-Base interactions energy: -192.146 where: short stacking energy: -88.652 Base-Backbone interact. energy: -1.046 local terms energy: -116.645315 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.084 (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: 348 Temperature: 0.900000 Total energy: -492.688636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.688636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.752099 (E_RNA) where: Base-Base interactions energy: -338.564 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.003 local terms energy: -154.185476 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.063 (S_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: 348 Temperature: 0.950000 Total energy: -481.993980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.993980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.016214 (E_RNA) where: Base-Base interactions energy: -325.216 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.642 local terms energy: -156.157808 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.022 (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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -473.233415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.233415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.280538 (E_RNA) where: Base-Base interactions energy: -330.547 where: short stacking energy: -150.314 Base-Backbone interact. energy: 3.532 local terms energy: -146.265649 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.047 (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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -465.185804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.185804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.329666 (E_RNA) where: Base-Base interactions energy: -323.289 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.099 local terms energy: -141.942443 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.144 (S_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: 348 Temperature: 1.100000 Total energy: -451.408414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.408414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.509576 (E_RNA) where: Base-Base interactions energy: -319.455 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.955 local terms energy: -131.099619 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.101 (S_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: 348 Temperature: 1.150000 Total energy: -400.280790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.280790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.328510 (E_RNA) where: Base-Base interactions energy: -278.987 where: short stacking energy: -129.367 Base-Backbone interact. energy: 0.011 local terms energy: -121.352284 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -405.298861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.298861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.434214 (E_RNA) where: Base-Base interactions energy: -289.308 where: short stacking energy: -126.805 Base-Backbone interact. energy: -0.010 local terms energy: -116.115854 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.135 (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: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -287.202711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.202711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.282341 (E_RNA) where: Base-Base interactions energy: -193.564 where: short stacking energy: -85.701 Base-Backbone interact. energy: -0.383 local terms energy: -93.335168 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.080 (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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -314.066566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.066566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.135390 (E_RNA) where: Base-Base interactions energy: -205.917 where: short stacking energy: -91.013 Base-Backbone interact. energy: -0.079 local terms energy: -108.138647 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -32.977 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: 348 Temperature: 1.350000 Total energy: -294.345735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.345735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.486957 (E_RNA) where: Base-Base interactions energy: -202.429 where: short stacking energy: -93.608 Base-Backbone interact. energy: -0.255 local terms energy: -91.803192 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -497.333948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.333948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.348041 (E_RNA) where: Base-Base interactions energy: -346.796 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.036 local terms energy: -150.516453 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.014 (S_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: 349 Temperature: 0.950000 Total energy: -481.734473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.734473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.815423 (E_RNA) where: Base-Base interactions energy: -334.448 where: short stacking energy: -154.025 Base-Backbone interact. energy: -0.166 local terms energy: -147.200891 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.081 (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: 349 Temperature: 1.000000 Total energy: -466.857125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.971374 (E_RNA) where: Base-Base interactions energy: -322.485 where: short stacking energy: -147.959 Base-Backbone interact. energy: 0.996 local terms energy: -145.482834 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -475.334912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.334912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.434170 (E_RNA) where: Base-Base interactions energy: -316.214 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.015 local terms energy: -159.204808 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.099 (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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -445.033306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.033306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.127177 (E_RNA) where: Base-Base interactions energy: -309.375 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.130 local terms energy: -135.621407 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.094 (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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -399.868726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.868726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.870865 (E_RNA) where: Base-Base interactions energy: -264.261 where: short stacking energy: -125.936 Base-Backbone interact. energy: -0.148 local terms energy: -135.462353 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.002 (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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -350.474384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.474384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.547805 (E_RNA) where: Base-Base interactions energy: -231.492 where: short stacking energy: -106.102 Base-Backbone interact. energy: 0.190 local terms energy: -119.245130 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.073 (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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -323.053707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.053707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.196757 (E_RNA) where: Base-Base interactions energy: -215.061 where: short stacking energy: -93.437 Base-Backbone interact. energy: -0.389 local terms energy: -107.746541 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.143 (S_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: 349 Temperature: 1.300000 Total energy: -277.190434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.190434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.223994 (E_RNA) where: Base-Base interactions energy: -190.934 where: short stacking energy: -90.623 Base-Backbone interact. energy: 0.469 local terms energy: -86.759804 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.034 (S_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: 349 Temperature: 1.350000 Total energy: -260.396750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.396750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.421677 (E_RNA) where: Base-Base interactions energy: -166.132 where: short stacking energy: -74.854 Base-Backbone interact. energy: -0.092 local terms energy: -94.197323 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 0.025 (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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -493.745409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.745409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.070339 (E_RNA) where: Base-Base interactions energy: -334.028 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.321 local terms energy: -159.721342 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.325 (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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -488.315676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.315676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.320198 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.001 local terms energy: -149.288689 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.005 (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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -472.718625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.718625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.750534 (E_RNA) where: Base-Base interactions energy: -327.144 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.409 local terms energy: -145.197869 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.032 (S_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: 350 Temperature: 1.050000 Total energy: -463.566252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.566252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.696006 (E_RNA) where: Base-Base interactions energy: -318.103 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.838 local terms energy: -144.754407 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.130 (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: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -415.313471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.313471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.448560 (E_RNA) where: Base-Base interactions energy: -280.587 where: short stacking energy: -133.408 Base-Backbone interact. energy: -0.193 local terms energy: -134.668921 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.135 (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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -441.952000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.952000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.006018 (E_RNA) where: Base-Base interactions energy: -303.870 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.124 local terms energy: -138.011578 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.054 (S_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: 350 Temperature: 1.200000 Total energy: -357.481838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.481838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.587965 (E_RNA) where: Base-Base interactions energy: -240.525 where: short stacking energy: -123.112 Base-Backbone interact. energy: -0.198 local terms energy: -116.864966 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -352.548434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.548434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.726610 (E_RNA) where: Base-Base interactions energy: -235.752 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.047 local terms energy: -116.927354 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.178 (S_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: 350 Temperature: 1.300000 Total energy: -268.917852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.917852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.966519 (E_RNA) where: Base-Base interactions energy: -182.325 where: short stacking energy: -80.037 Base-Backbone interact. energy: -0.028 local terms energy: -86.613220 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.049 (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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -267.541828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.541828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.863371 (E_RNA) where: Base-Base interactions energy: -175.966 where: short stacking energy: -84.537 Base-Backbone interact. energy: 1.383 local terms energy: -93.280799 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.322 (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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -492.774447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.774447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.874631 (E_RNA) where: Base-Base interactions energy: -340.930 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.056 local terms energy: -151.888223 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.283 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: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -483.929955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.929955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.998564 (E_RNA) where: Base-Base interactions energy: -324.540 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.874 local terms energy: -158.584783 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -45.457 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -481.161820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.161820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.183194 (E_RNA) where: Base-Base interactions energy: -325.380 where: short stacking energy: -150.706 Base-Backbone interact. energy: -0.617 local terms energy: -155.185959 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.021 (S_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: 351 Temperature: 1.050000 Total energy: -459.765556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.765556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.791413 (E_RNA) where: Base-Base interactions energy: -320.226 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.514 local terms energy: -139.050666 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.026 (S_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: 351 Temperature: 1.100000 Total energy: -430.701036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.701036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.735429 (E_RNA) where: Base-Base interactions energy: -289.807 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.097 local terms energy: -140.832130 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.034 (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: 351 Temperature: 1.150000 Total energy: -458.967921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.967921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.082652 (E_RNA) where: Base-Base interactions energy: -316.568 where: short stacking energy: -141.745 Base-Backbone interact. energy: 0.414 local terms energy: -142.928833 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.115 (S_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: 351 Temperature: 1.200000 Total energy: -402.252345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.252345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.257335 (E_RNA) where: Base-Base interactions energy: -265.606 where: short stacking energy: -126.307 Base-Backbone interact. energy: -0.095 local terms energy: -136.556152 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.005 (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: 351 Temperature: 1.250000 Total energy: -337.094717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.094717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.197038 (E_RNA) where: Base-Base interactions energy: -230.686 where: short stacking energy: -98.493 Base-Backbone interact. energy: 0.435 local terms energy: -106.946092 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.102 (S_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: 351 Temperature: 1.300000 Total energy: -305.537329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.537329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.589797 (E_RNA) where: Base-Base interactions energy: -203.465 where: short stacking energy: -90.881 Base-Backbone interact. energy: -0.147 local terms energy: -101.977856 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.052 (S_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: 351 Temperature: 1.350000 Total energy: -271.875125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.875125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.949397 (E_RNA) where: Base-Base interactions energy: -177.847 where: short stacking energy: -80.977 Base-Backbone interact. energy: -0.073 local terms energy: -94.029074 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.074 (S_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: 352 Temperature: 0.900000 Total energy: -490.796383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.796383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.824679 (E_RNA) where: Base-Base interactions energy: -341.344 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.002 local terms energy: -149.478874 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.028 (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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -481.828979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.828979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.880469 (E_RNA) where: Base-Base interactions energy: -331.343 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.941 local terms energy: -149.597370 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.051 (S_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: 352 Temperature: 1.000000 Total energy: -481.335306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.335306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.532708 (E_RNA) where: Base-Base interactions energy: -332.505 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.015 local terms energy: -149.012462 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.197 (S_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: 352 Temperature: 1.050000 Total energy: -464.049541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.049541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.098511 (E_RNA) where: Base-Base interactions energy: -318.426 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.650 local terms energy: -145.021811 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -464.948791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.948791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.109409 (E_RNA) where: Base-Base interactions energy: -316.744 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.532 local terms energy: -147.833631 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.161 (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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -436.527066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.527066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.685999 (E_RNA) where: Base-Base interactions energy: -290.741 where: short stacking energy: -135.331 Base-Backbone interact. energy: -0.011 local terms energy: -145.933826 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.159 (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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -400.404342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.404342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.599441 (E_RNA) where: Base-Base interactions energy: -282.248 where: short stacking energy: -125.167 Base-Backbone interact. energy: -0.811 local terms energy: -117.540060 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -31.005 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: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -340.329070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.329070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.503368 (E_RNA) where: Base-Base interactions energy: -223.144 where: short stacking energy: -96.415 Base-Backbone interact. energy: -0.080 local terms energy: -117.279607 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -25.018 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: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -302.462681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.462681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.544014 (E_RNA) where: Base-Base interactions energy: -191.842 where: short stacking energy: -86.900 Base-Backbone interact. energy: -0.284 local terms energy: -110.418241 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.081 (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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -269.153524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.153524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.653293 (E_RNA) where: Base-Base interactions energy: -191.141 where: short stacking energy: -86.964 Base-Backbone interact. energy: -0.845 local terms energy: -77.667453 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.500 (S_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: 353 Temperature: 0.900000 Total energy: -493.037986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.037986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.121180 (E_RNA) where: Base-Base interactions energy: -343.084 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.689 local terms energy: -149.348787 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.083 (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: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -480.131617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.131617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.131617 (E_RNA) where: Base-Base interactions energy: -328.925 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.079 local terms energy: -151.128468 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -474.765758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.765758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.937976 (E_RNA) where: Base-Base interactions energy: -323.502 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.001 local terms energy: -151.434983 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -464.512045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.512045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.564955 (E_RNA) where: Base-Base interactions energy: -309.589 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.368 local terms energy: -154.608511 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -448.025142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.025142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.265383 (E_RNA) where: Base-Base interactions energy: -303.393 where: short stacking energy: -142.364 Base-Backbone interact. energy: -1.060 local terms energy: -143.811978 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.240 (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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -406.969096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.969096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.034567 (E_RNA) where: Base-Base interactions energy: -282.444 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.714 local terms energy: -123.875779 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -32.993 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -391.916190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.916190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.978462 (E_RNA) where: Base-Base interactions energy: -274.420 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.327 local terms energy: -117.231449 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.062 (S_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: 353 Temperature: 1.250000 Total energy: -314.411386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.411386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.422403 (E_RNA) where: Base-Base interactions energy: -210.977 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.735 local terms energy: -102.710152 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.011 (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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -309.320773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.320773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.411538 (E_RNA) where: Base-Base interactions energy: -208.004 where: short stacking energy: -89.235 Base-Backbone interact. energy: -0.740 local terms energy: -100.667689 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.091 (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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -260.921008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.921008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.178722 (E_RNA) where: Base-Base interactions energy: -160.965 where: short stacking energy: -73.446 Base-Backbone interact. energy: -1.060 local terms energy: -99.153125 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -14.207 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -492.842450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.842450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.006774 (E_RNA) where: Base-Base interactions energy: -330.371 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.131 local terms energy: -162.505387 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.164 (S_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: 354 Temperature: 0.950000 Total energy: -479.145934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.145934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.145934 (E_RNA) where: Base-Base interactions energy: -325.756 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.006 local terms energy: -153.384146 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -483.713805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.713805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.727112 (E_RNA) where: Base-Base interactions energy: -328.803 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.648 local terms energy: -154.276152 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -466.322143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.322143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.346536 (E_RNA) where: Base-Base interactions energy: -324.795 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.630 local terms energy: -140.922044 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -416.810396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.810396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.874677 (E_RNA) where: Base-Base interactions energy: -289.930 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.563 local terms energy: -126.381900 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.064 (S_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: 354 Temperature: 1.150000 Total energy: -446.077432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.077432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.077432 (E_RNA) where: Base-Base interactions energy: -314.555 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.004 local terms energy: -131.518724 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -392.464027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.464027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.524643 (E_RNA) where: Base-Base interactions energy: -261.687 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.044 local terms energy: -130.793614 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.061 (S_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: 354 Temperature: 1.250000 Total energy: -356.483844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.483844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.522555 (E_RNA) where: Base-Base interactions energy: -240.448 where: short stacking energy: -104.942 Base-Backbone interact. energy: -0.079 local terms energy: -115.995349 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.039 (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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -302.227883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.227883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.250587 (E_RNA) where: Base-Base interactions energy: -183.831 where: short stacking energy: -78.216 Base-Backbone interact. energy: -0.179 local terms energy: -118.241286 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.023 (S_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: 354 Temperature: 1.350000 Total energy: -276.209862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.209862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.477237 (E_RNA) where: Base-Base interactions energy: -176.682 where: short stacking energy: -85.019 Base-Backbone interact. energy: -0.039 local terms energy: -99.756408 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -478.163781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.163781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.262833 (E_RNA) where: Base-Base interactions energy: -321.987 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.068 local terms energy: -156.207803 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.099 (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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -480.867040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.867040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.870553 (E_RNA) where: Base-Base interactions energy: -324.546 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.222 local terms energy: -156.102433 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.004 (S_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: 355 Temperature: 1.000000 Total energy: -486.310054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.310054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.327355 (E_RNA) where: Base-Base interactions energy: -334.740 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.049 local terms energy: -151.538846 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.017 (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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -467.770456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.770456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.908154 (E_RNA) where: Base-Base interactions energy: -320.495 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.002 local terms energy: -147.411645 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. 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: -460.568614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.568614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.617246 (E_RNA) where: Base-Base interactions energy: -314.875 where: short stacking energy: -151.805 Base-Backbone interact. energy: 0.284 local terms energy: -146.025550 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.049 (S_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: 355 Temperature: 1.150000 Total energy: -456.412054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.412054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.502676 (E_RNA) where: Base-Base interactions energy: -315.683 where: short stacking energy: -145.340 Base-Backbone interact. energy: -0.004 local terms energy: -140.815714 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -397.217781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.217781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.220088 (E_RNA) where: Base-Base interactions energy: -276.569 where: short stacking energy: -121.796 Base-Backbone interact. energy: -0.092 local terms energy: -120.558928 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.002 (S_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: 355 Temperature: 1.250000 Total energy: -356.901490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.901490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.921406 (E_RNA) where: Base-Base interactions energy: -243.431 where: short stacking energy: -116.392 Base-Backbone interact. energy: -0.273 local terms energy: -113.217761 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.020 (S_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: 355 Temperature: 1.300000 Total energy: -285.100428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.100428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.100428 (E_RNA) where: Base-Base interactions energy: -169.731 where: short stacking energy: -74.780 Base-Backbone interact. energy: -0.060 local terms energy: -115.309131 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -271.916833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.916833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.934779 (E_RNA) where: Base-Base interactions energy: -175.168 where: short stacking energy: -72.829 Base-Backbone interact. energy: -0.609 local terms energy: -96.158172 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.018 (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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -490.219854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.219854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.264082 (E_RNA) where: Base-Base interactions energy: -338.001 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.288 local terms energy: -151.974368 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.044 (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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -483.033557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.033557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.061799 (E_RNA) where: Base-Base interactions energy: -328.232 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.602 local terms energy: -154.227685 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.028 (S_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: 356 Temperature: 1.000000 Total energy: -472.904760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.904760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.981570 (E_RNA) where: Base-Base interactions energy: -321.055 where: short stacking energy: -138.303 Base-Backbone interact. energy: -0.171 local terms energy: -151.755626 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.077 (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: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -449.739824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.739824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.915524 (E_RNA) where: Base-Base interactions energy: -308.203 where: short stacking energy: -131.633 Base-Backbone interact. energy: -0.089 local terms energy: -141.623173 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. 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: -458.360378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.360378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.460872 (E_RNA) where: Base-Base interactions energy: -311.444 where: short stacking energy: -150.446 Base-Backbone interact. energy: -1.110 local terms energy: -145.906959 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -42.892 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: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -448.149807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.149807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.297517 (E_RNA) where: Base-Base interactions energy: -306.190 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.014 local terms energy: -142.093320 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.148 (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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -393.353646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.353646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.436120 (E_RNA) where: Base-Base interactions energy: -271.616 where: short stacking energy: -121.854 Base-Backbone interact. energy: -0.209 local terms energy: -121.610616 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.082 (S_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: 356 Temperature: 1.250000 Total energy: -300.255372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.255372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.420473 (E_RNA) where: Base-Base interactions energy: -188.987 where: short stacking energy: -90.371 Base-Backbone interact. energy: -0.341 local terms energy: -111.092622 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.165 (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: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -283.978614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.978614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.242555 (E_RNA) where: Base-Base interactions energy: -178.174 where: short stacking energy: -78.541 Base-Backbone interact. energy: -0.309 local terms energy: -105.759716 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.264 (S_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: 356 Temperature: 1.350000 Total energy: -314.989371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.989371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.606944 (E_RNA) where: Base-Base interactions energy: -206.461 where: short stacking energy: -89.261 Base-Backbone interact. energy: 0.768 local terms energy: -109.914089 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -23.323 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: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -487.807967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.807967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.854212 (E_RNA) where: Base-Base interactions energy: -342.444 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.016 local terms energy: -145.394462 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.046 (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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -470.813150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.813150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.813150 (E_RNA) where: Base-Base interactions energy: -324.802 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.023 local terms energy: -145.988302 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -472.207962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.207962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.411870 (E_RNA) where: Base-Base interactions energy: -317.041 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.020 local terms energy: -155.350300 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.204 (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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -472.883962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.883962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.035192 (E_RNA) where: Base-Base interactions energy: -325.230 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.296 local terms energy: -147.509605 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.151 (S_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: 357 Temperature: 1.100000 Total energy: -454.411670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.411670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.536191 (E_RNA) where: Base-Base interactions energy: -320.667 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.122 local terms energy: -133.747681 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.125 (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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -414.870903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.870903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.870903 (E_RNA) where: Base-Base interactions energy: -284.339 where: short stacking energy: -127.681 Base-Backbone interact. energy: 0.453 local terms energy: -130.985435 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -429.130110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.130110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.541582 (E_RNA) where: Base-Base interactions energy: -301.939 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.030 local terms energy: -127.572523 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. 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: -345.567977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.567977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.567977 (E_RNA) where: Base-Base interactions energy: -231.293 where: short stacking energy: -107.364 Base-Backbone interact. energy: -0.671 local terms energy: -113.604013 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -274.509934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.509934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.834651 (E_RNA) where: Base-Base interactions energy: -169.729 where: short stacking energy: -78.799 Base-Backbone interact. energy: 0.468 local terms energy: -105.574542 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.325 (S_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: 357 Temperature: 1.350000 Total energy: -281.465826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.465826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.600774 (E_RNA) where: Base-Base interactions energy: -185.753 where: short stacking energy: -80.911 Base-Backbone interact. energy: 5.151 local terms energy: -100.999138 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -488.156740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.156740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.179468 (E_RNA) where: Base-Base interactions energy: -326.082 where: short stacking energy: -152.438 Base-Backbone interact. energy: -0.012 local terms energy: -162.085288 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.023 (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: 358 Temperature: 0.950000 Total energy: -477.313965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.313965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.501166 (E_RNA) where: Base-Base interactions energy: -333.437 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.840 local terms energy: -143.223844 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -475.487083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.487083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.530350 (E_RNA) where: Base-Base interactions energy: -325.236 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.031 local terms energy: -150.263168 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. 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: -460.006274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.006274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.143785 (E_RNA) where: Base-Base interactions energy: -321.990 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.171 local terms energy: -137.982677 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.138 (S_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: 358 Temperature: 1.100000 Total energy: -459.189087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.189087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.241671 (E_RNA) where: Base-Base interactions energy: -313.975 where: short stacking energy: -148.000 Base-Backbone interact. energy: -0.528 local terms energy: -144.738510 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.053 (S_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: 358 Temperature: 1.150000 Total energy: -403.471652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.471652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.587829 (E_RNA) where: Base-Base interactions energy: -275.830 where: short stacking energy: -128.856 Base-Backbone interact. energy: -0.678 local terms energy: -127.079911 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.116 (S_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: 358 Temperature: 1.200000 Total energy: -416.107120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.107120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.214516 (E_RNA) where: Base-Base interactions energy: -288.978 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.013 local terms energy: -127.222855 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.107 (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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -339.687123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.687123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.692563 (E_RNA) where: Base-Base interactions energy: -216.069 where: short stacking energy: -94.433 Base-Backbone interact. energy: -0.368 local terms energy: -123.255445 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.005 (S_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: 358 Temperature: 1.300000 Total energy: -297.753706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.753706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.798980 (E_RNA) where: Base-Base interactions energy: -193.296 where: short stacking energy: -84.867 Base-Backbone interact. energy: -1.350 local terms energy: -103.153225 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.045 (S_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: 358 Temperature: 1.350000 Total energy: -299.006892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.006892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.132338 (E_RNA) where: Base-Base interactions energy: -190.193 where: short stacking energy: -94.479 Base-Backbone interact. energy: -0.237 local terms energy: -108.702047 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.125 (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: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -485.078003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.078003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.113229 (E_RNA) where: Base-Base interactions energy: -323.102 where: short stacking energy: -151.142 Base-Backbone interact. energy: -1.218 local terms energy: -160.793565 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.035 (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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -476.838188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.838188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.933018 (E_RNA) where: Base-Base interactions energy: -326.484 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.421 local terms energy: -150.028140 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.095 (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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -476.846705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.846705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.092842 (E_RNA) where: Base-Base interactions energy: -325.062 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.007 local terms energy: -152.023518 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -459.764812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.764812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.764812 (E_RNA) where: Base-Base interactions energy: -312.513 where: short stacking energy: -138.644 Base-Backbone interact. energy: -0.184 local terms energy: -147.067067 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -456.233109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.233109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.233109 (E_RNA) where: Base-Base interactions energy: -319.396 where: short stacking energy: -136.887 Base-Backbone interact. energy: -0.103 local terms energy: -136.733580 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -419.773204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.773204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.900020 (E_RNA) where: Base-Base interactions energy: -276.109 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.391 local terms energy: -143.400721 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.127 (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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -382.041553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.041553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.181039 (E_RNA) where: Base-Base interactions energy: -250.871 where: short stacking energy: -113.178 Base-Backbone interact. energy: 0.024 local terms energy: -131.334603 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -308.856595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.856595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.001661 (E_RNA) where: Base-Base interactions energy: -208.380 where: short stacking energy: -87.653 Base-Backbone interact. energy: -0.240 local terms energy: -100.380932 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.145 (S_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: 359 Temperature: 1.300000 Total energy: -287.697796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.697796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.762066 (E_RNA) where: Base-Base interactions energy: -178.452 where: short stacking energy: -74.900 Base-Backbone interact. energy: -1.092 local terms energy: -108.218038 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.064 (S_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: 359 Temperature: 1.350000 Total energy: -262.876459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.876459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.051808 (E_RNA) where: Base-Base interactions energy: -174.299 where: short stacking energy: -82.364 Base-Backbone interact. energy: -0.043 local terms energy: -88.709678 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.175 (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: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -489.463346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.463346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.463346 (E_RNA) where: Base-Base interactions energy: -335.962 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.050 local terms energy: -153.451881 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -482.646080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.646080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.647042 (E_RNA) where: Base-Base interactions energy: -333.717 where: short stacking energy: -155.879 Base-Backbone interact. energy: -0.802 local terms energy: -148.127813 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.001 (S_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: 360 Temperature: 1.000000 Total energy: -472.429611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.429611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.588747 (E_RNA) where: Base-Base interactions energy: -322.852 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.385 local terms energy: -149.351964 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -464.824544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.824544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.824544 (E_RNA) where: Base-Base interactions energy: -324.189 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.061 local terms energy: -140.574620 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -460.256523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.256523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.589173 (E_RNA) where: Base-Base interactions energy: -326.478 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.028 local terms energy: -134.083115 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.333 (S_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: 360 Temperature: 1.150000 Total energy: -396.715808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.715808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.784629 (E_RNA) where: Base-Base interactions energy: -271.983 where: short stacking energy: -118.997 Base-Backbone interact. energy: -1.093 local terms energy: -123.709226 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -32.767 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: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -353.864995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.864995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.170001 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -104.632 Base-Backbone interact. energy: 0.370 local terms energy: -117.531737 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -24.340 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: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -304.006190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.006190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.034192 (E_RNA) where: Base-Base interactions energy: -212.060 where: short stacking energy: -83.009 Base-Backbone interact. energy: -1.903 local terms energy: -90.071117 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.028 (S_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: 360 Temperature: 1.300000 Total energy: -324.081889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.081889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.752693 (E_RNA) where: Base-Base interactions energy: -217.091 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.442 local terms energy: -107.218966 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.671 (S_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: 360 Temperature: 1.350000 Total energy: -292.567931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.715903 (E_RNA) where: Base-Base interactions energy: -190.144 where: short stacking energy: -89.122 Base-Backbone interact. energy: -0.215 local terms energy: -102.356131 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.148 (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: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -491.815490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.815490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.850063 (E_RNA) where: Base-Base interactions energy: -334.832 where: short stacking energy: -152.359 Base-Backbone interact. energy: -1.304 local terms energy: -155.714703 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.035 (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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -495.746562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.746562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.811316 (E_RNA) where: Base-Base interactions energy: -341.754 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.247 local terms energy: -153.810400 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -46.076 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: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -483.288239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.288239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.288239 (E_RNA) where: Base-Base interactions energy: -330.970 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.634 local terms energy: -151.684196 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -475.500395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.500395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.526550 (E_RNA) where: Base-Base interactions energy: -326.380 where: short stacking energy: -146.257 Base-Backbone interact. energy: 0.338 local terms energy: -149.484932 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.026 (S_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: 361 Temperature: 1.100000 Total energy: -445.477593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.477593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.505912 (E_RNA) where: Base-Base interactions energy: -301.206 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.754 local terms energy: -143.545607 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.028 (S_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: 361 Temperature: 1.150000 Total energy: -412.774604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.774604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.777396 (E_RNA) where: Base-Base interactions energy: -280.952 where: short stacking energy: -117.779 Base-Backbone interact. energy: -0.981 local terms energy: -130.844588 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.003 (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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -351.697028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.697028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.722648 (E_RNA) where: Base-Base interactions energy: -237.789 where: short stacking energy: -106.324 Base-Backbone interact. energy: -0.181 local terms energy: -113.752999 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.026 (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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -326.230686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.230686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.285314 (E_RNA) where: Base-Base interactions energy: -205.263 where: short stacking energy: -101.946 Base-Backbone interact. energy: -0.326 local terms energy: -120.696259 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.055 (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: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -299.310041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.310041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.445411 (E_RNA) where: Base-Base interactions energy: -188.882 where: short stacking energy: -82.705 Base-Backbone interact. energy: -0.741 local terms energy: -109.822264 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 0.135 (S_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: 361 Temperature: 1.350000 Total energy: -298.397020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.397020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.865244 (E_RNA) where: Base-Base interactions energy: -191.416 where: short stacking energy: -89.111 Base-Backbone interact. energy: 0.529 local terms energy: -107.979002 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -493.218451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.218451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.250967 (E_RNA) where: Base-Base interactions energy: -335.799 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.009 local terms energy: -157.442262 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.033 (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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -484.650537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.650537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.685636 (E_RNA) where: Base-Base interactions energy: -334.431 where: short stacking energy: -150.686 Base-Backbone interact. energy: -1.006 local terms energy: -149.248230 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.035 (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: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -462.152387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.152387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.152387 (E_RNA) where: Base-Base interactions energy: -319.002 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.007 local terms energy: -143.143365 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -456.448526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.448526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.479826 (E_RNA) where: Base-Base interactions energy: -315.193 where: short stacking energy: -139.680 Base-Backbone interact. energy: -0.118 local terms energy: -141.168980 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.031 (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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -423.769981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.769981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.816881 (E_RNA) where: Base-Base interactions energy: -281.204 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.141 local terms energy: -142.472060 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -436.566402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.566402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.645539 (E_RNA) where: Base-Base interactions energy: -307.403 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.013 local terms energy: -129.229243 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.079 (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: 362 Temperature: 1.200000 Total energy: -347.032788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.032788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.066586 (E_RNA) where: Base-Base interactions energy: -231.549 where: short stacking energy: -107.401 Base-Backbone interact. energy: -1.403 local terms energy: -114.114150 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.034 (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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -351.002209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.002209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.228239 (E_RNA) where: Base-Base interactions energy: -239.350 where: short stacking energy: -105.932 Base-Backbone interact. energy: -0.089 local terms energy: -111.789410 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.226 (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: 362 Temperature: 1.300000 Total energy: -304.265847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.265847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.268769 (E_RNA) where: Base-Base interactions energy: -208.210 where: short stacking energy: -94.477 Base-Backbone interact. energy: -0.626 local terms energy: -95.433218 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 0.003 (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: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -280.565493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.565493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.658796 (E_RNA) where: Base-Base interactions energy: -183.891 where: short stacking energy: -77.336 Base-Backbone interact. energy: -0.962 local terms energy: -95.805887 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.093 (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: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -481.621616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.621616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.667377 (E_RNA) where: Base-Base interactions energy: -332.232 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.579 local terms energy: -148.856776 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.046 (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: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -485.837404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.837404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.848313 (E_RNA) where: Base-Base interactions energy: -337.648 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.006 local terms energy: -148.193593 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.011 (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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -474.726140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.726140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.241187 (E_RNA) where: Base-Base interactions energy: -324.265 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.646 local terms energy: -150.330547 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -38.182 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: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -451.796230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.796230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.806096 (E_RNA) where: Base-Base interactions energy: -313.713 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.455 local terms energy: -137.638662 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -427.051629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.051629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.134821 (E_RNA) where: Base-Base interactions energy: -296.365 where: short stacking energy: -136.198 Base-Backbone interact. energy: -0.068 local terms energy: -130.702336 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -415.186683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.186683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.234863 (E_RNA) where: Base-Base interactions energy: -273.744 where: short stacking energy: -124.325 Base-Backbone interact. energy: -0.816 local terms energy: -140.675639 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -359.940491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.940491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.962479 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -104.745 Base-Backbone interact. energy: -0.183 local terms energy: -131.394550 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.022 (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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -358.598910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.598910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.626529 (E_RNA) where: Base-Base interactions energy: -248.920 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.428 local terms energy: -109.278052 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.028 (S_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: 363 Temperature: 1.300000 Total energy: -320.651817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.651817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.768536 (E_RNA) where: Base-Base interactions energy: -204.705 where: short stacking energy: -86.235 Base-Backbone interact. energy: -1.308 local terms energy: -114.755860 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.117 (S_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: 363 Temperature: 1.350000 Total energy: -271.389191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.389191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.691605 (E_RNA) where: Base-Base interactions energy: -179.267 where: short stacking energy: -81.384 Base-Backbone interact. energy: -0.205 local terms energy: -92.219759 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -14.521 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: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -496.352106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.352106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.397722 (E_RNA) where: Base-Base interactions energy: -341.974 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.015 local terms energy: -154.408377 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.046 (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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -488.377089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.377089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467399 (E_RNA) where: Base-Base interactions energy: -327.623 where: short stacking energy: -149.394 Base-Backbone interact. energy: -0.966 local terms energy: -159.878632 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -482.953936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.953936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.052468 (E_RNA) where: Base-Base interactions energy: -326.046 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.187 local terms energy: -156.819110 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.099 (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: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -468.535918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.535918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.585687 (E_RNA) where: Base-Base interactions energy: -322.700 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.069 local terms energy: -145.816924 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -440.405122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.405122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.427456 (E_RNA) where: Base-Base interactions energy: -303.977 where: short stacking energy: -130.719 Base-Backbone interact. energy: 0.224 local terms energy: -136.674156 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -403.306879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.306879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.333342 (E_RNA) where: Base-Base interactions energy: -272.196 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.208 local terms energy: -130.928980 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.026 (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: 364 Temperature: 1.200000 Total energy: -359.269221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.269221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.448209 (E_RNA) where: Base-Base interactions energy: -251.553 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.050 local terms energy: -107.845191 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -328.115215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.115215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.196027 (E_RNA) where: Base-Base interactions energy: -229.662 where: short stacking energy: -104.521 Base-Backbone interact. energy: -0.066 local terms energy: -98.467931 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -3.926 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.081 (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: 364 Temperature: 1.300000 Total energy: -301.579801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.579801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.857655 (E_RNA) where: Base-Base interactions energy: -203.024 where: short stacking energy: -109.496 Base-Backbone interact. energy: 0.450 local terms energy: -99.283134 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 0.278 (S_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: 364 Temperature: 1.350000 Total energy: -307.896153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.896153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.009118 (E_RNA) where: Base-Base interactions energy: -207.599 where: short stacking energy: -94.445 Base-Backbone interact. energy: -0.491 local terms energy: -99.919237 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.113 (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: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -489.871180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.871180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.995890 (E_RNA) where: Base-Base interactions energy: -334.120 where: short stacking energy: -153.878 Base-Backbone interact. energy: -0.005 local terms energy: -155.871367 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -485.140086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.140086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.149060 (E_RNA) where: Base-Base interactions energy: -331.706 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.339 local terms energy: -153.103889 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -473.926505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.926505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.064656 (E_RNA) where: Base-Base interactions energy: -323.506 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.479 local terms energy: -150.080044 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.138 (S_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: 365 Temperature: 1.050000 Total energy: -446.684013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.684013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.903502 (E_RNA) where: Base-Base interactions energy: -306.143 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.345 local terms energy: -140.415156 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -452.526186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.526186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.526186 (E_RNA) where: Base-Base interactions energy: -309.161 where: short stacking energy: -143.784 Base-Backbone interact. energy: -0.392 local terms energy: -142.973821 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -407.495357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.495357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.646128 (E_RNA) where: Base-Base interactions energy: -278.762 where: short stacking energy: -137.762 Base-Backbone interact. energy: -1.172 local terms energy: -127.712931 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.151 (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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -392.017833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.017833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.060021 (E_RNA) where: Base-Base interactions energy: -258.912 where: short stacking energy: -117.505 Base-Backbone interact. energy: 1.572 local terms energy: -134.720414 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. 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: -279.849029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.849029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.891198 (E_RNA) where: Base-Base interactions energy: -174.130 where: short stacking energy: -76.507 Base-Backbone interact. energy: -0.220 local terms energy: -105.541387 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.042 (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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -324.377965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.377965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.531237 (E_RNA) where: Base-Base interactions energy: -215.039 where: short stacking energy: -96.068 Base-Backbone interact. energy: -0.560 local terms energy: -108.932274 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.153 (S_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: 365 Temperature: 1.350000 Total energy: -294.836819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.836819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.886520 (E_RNA) where: Base-Base interactions energy: -187.927 where: short stacking energy: -87.971 Base-Backbone interact. energy: 0.010 local terms energy: -106.969169 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.050 (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: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -490.215275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.215275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.268022 (E_RNA) where: Base-Base interactions energy: -341.761 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.211 local terms energy: -148.296009 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -479.918029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.918029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.926142 (E_RNA) where: Base-Base interactions energy: -326.006 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.014 local terms energy: -153.906203 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.008 (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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -467.357728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.357728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.404254 (E_RNA) where: Base-Base interactions energy: -323.098 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.209 local terms energy: -144.097218 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.047 (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: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -422.220687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.220687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.262206 (E_RNA) where: Base-Base interactions energy: -294.025 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.674 local terms energy: -127.562941 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.042 (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: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -450.742401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.742401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853824 (E_RNA) where: Base-Base interactions energy: -304.650 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.377 local terms energy: -145.826945 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. 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: -410.735367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.735367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.849453 (E_RNA) where: Base-Base interactions energy: -272.412 where: short stacking energy: -132.332 Base-Backbone interact. energy: -0.139 local terms energy: -138.298984 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.114 (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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -416.416226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.416226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.468792 (E_RNA) where: Base-Base interactions energy: -281.508 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.884 local terms energy: -134.077031 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. 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: -288.854148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.854148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.854148 (E_RNA) where: Base-Base interactions energy: -195.843 where: short stacking energy: -76.857 Base-Backbone interact. energy: -0.674 local terms energy: -92.337153 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -303.328640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.328640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.511313 (E_RNA) where: Base-Base interactions energy: -187.277 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.052 local terms energy: -116.182670 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -313.345101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.345101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.356595 (E_RNA) where: Base-Base interactions energy: -205.107 where: short stacking energy: -92.749 Base-Backbone interact. energy: -0.870 local terms energy: -107.379923 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.011 (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: 367 Temperature: 0.900000 Total energy: -483.543625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.543625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.598031 (E_RNA) where: Base-Base interactions energy: -334.350 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.075 local terms energy: -149.172430 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -475.828506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.828506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.917325 (E_RNA) where: Base-Base interactions energy: -325.143 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.282 local terms energy: -150.492271 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.089 (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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -468.645636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.645636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.672341 (E_RNA) where: Base-Base interactions energy: -326.411 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.029 local terms energy: -142.232525 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. 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: -468.520582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.520582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.724521 (E_RNA) where: Base-Base interactions energy: -319.016 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.836 local terms energy: -148.873388 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -428.880697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.880697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.022533 (E_RNA) where: Base-Base interactions energy: -291.003 where: short stacking energy: -128.660 Base-Backbone interact. energy: -0.128 local terms energy: -137.891477 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -405.438001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.438001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.463408 (E_RNA) where: Base-Base interactions energy: -270.275 where: short stacking energy: -130.041 Base-Backbone interact. energy: -0.045 local terms energy: -135.143701 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -368.554571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.554571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.937854 (E_RNA) where: Base-Base interactions energy: -242.646 where: short stacking energy: -111.139 Base-Backbone interact. energy: -0.538 local terms energy: -125.753676 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -31.237 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: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -319.282762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.282762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.285705 (E_RNA) where: Base-Base interactions energy: -210.168 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.338 local terms energy: -108.779940 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.003 (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: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -277.921669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.921669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.119035 (E_RNA) where: Base-Base interactions energy: -195.140 where: short stacking energy: -96.690 Base-Backbone interact. energy: -0.195 local terms energy: -82.783782 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -2.188 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -258.493658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.493658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.493658 (E_RNA) where: Base-Base interactions energy: -168.774 where: short stacking energy: -73.303 Base-Backbone interact. energy: -1.466 local terms energy: -88.253147 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -491.842204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.842204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.870628 (E_RNA) where: Base-Base interactions energy: -336.272 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.066 local terms energy: -155.532857 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.028 (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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -479.836966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.836966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.944998 (E_RNA) where: Base-Base interactions energy: -328.434 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.058 local terms energy: -151.453545 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -472.084699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.084699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.213445 (E_RNA) where: Base-Base interactions energy: -315.320 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.092 local terms energy: -156.801009 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.129 (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: 368 Temperature: 1.050000 Total energy: -467.557333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.557333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.616578 (E_RNA) where: Base-Base interactions energy: -318.278 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.037 local terms energy: -149.301820 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.059 (S_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: 368 Temperature: 1.100000 Total energy: -383.335940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.335940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.687039 (E_RNA) where: Base-Base interactions energy: -260.231 where: short stacking energy: -116.542 Base-Backbone interact. energy: -0.859 local terms energy: -122.597937 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.351 (S_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: 368 Temperature: 1.150000 Total energy: -434.942628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.942628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.942628 (E_RNA) where: Base-Base interactions energy: -301.502 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.592 local terms energy: -132.848816 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -393.934289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.934289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.362696 (E_RNA) where: Base-Base interactions energy: -269.045 where: short stacking energy: -128.179 Base-Backbone interact. energy: -0.493 local terms energy: -124.825440 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 0.428 (S_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: 368 Temperature: 1.250000 Total energy: -337.427180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.427180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.427972 (E_RNA) where: Base-Base interactions energy: -217.390 where: short stacking energy: -100.476 Base-Backbone interact. energy: -0.251 local terms energy: -119.786542 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -295.813221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.813221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.030403 (E_RNA) where: Base-Base interactions energy: -197.563 where: short stacking energy: -90.523 Base-Backbone interact. energy: -0.639 local terms energy: -97.827888 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.217 (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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -297.384652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.384652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.571238 (E_RNA) where: Base-Base interactions energy: -186.494 where: short stacking energy: -81.120 Base-Backbone interact. energy: -0.340 local terms energy: -110.737560 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -486.141273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.141273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.159939 (E_RNA) where: Base-Base interactions energy: -333.294 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.077 local terms energy: -152.788863 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.019 (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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -477.250722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.250722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.306773 (E_RNA) where: Base-Base interactions energy: -325.726 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.002 local terms energy: -151.578697 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.056 (S_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: -479.889273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.889273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.953231 (E_RNA) where: Base-Base interactions energy: -333.621 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.486 local terms energy: -145.845860 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. 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: -447.081889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.081889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.241421 (E_RNA) where: Base-Base interactions energy: -306.651 where: short stacking energy: -137.965 Base-Backbone interact. energy: -0.027 local terms energy: -140.563259 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.160 (S_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: 369 Temperature: 1.100000 Total energy: -448.188071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.188071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.188071 (E_RNA) where: Base-Base interactions energy: -305.384 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.842 local terms energy: -141.963004 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -413.740172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.740172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.795288 (E_RNA) where: Base-Base interactions energy: -276.649 where: short stacking energy: -129.439 Base-Backbone interact. energy: -0.137 local terms energy: -137.008656 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -397.221587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.221587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.224322 (E_RNA) where: Base-Base interactions energy: -270.192 where: short stacking energy: -121.424 Base-Backbone interact. energy: -0.938 local terms energy: -126.094460 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 0.003 (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: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -338.528528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.528528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.538597 (E_RNA) where: Base-Base interactions energy: -219.345 where: short stacking energy: -96.972 Base-Backbone interact. energy: 1.106 local terms energy: -120.299710 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.010 (S_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: 369 Temperature: 1.300000 Total energy: -314.686761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.686761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.687974 (E_RNA) where: Base-Base interactions energy: -211.731 where: short stacking energy: -91.624 Base-Backbone interact. energy: -0.494 local terms energy: -102.463323 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.001 (S_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: 369 Temperature: 1.350000 Total energy: -280.689792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.689792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.811234 (E_RNA) where: Base-Base interactions energy: -171.482 where: short stacking energy: -77.505 Base-Backbone interact. energy: -1.127 local terms energy: -108.202927 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.121 (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: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -481.862547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.862547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.873110 (E_RNA) where: Base-Base interactions energy: -333.077 where: short stacking energy: -148.319 Base-Backbone interact. energy: -0.081 local terms energy: -148.715249 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -483.327184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.327184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.525998 (E_RNA) where: Base-Base interactions energy: -328.441 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.123 local terms energy: -154.961688 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -44.513 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: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -484.739628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.739628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.739628 (E_RNA) where: Base-Base interactions energy: -334.797 where: short stacking energy: -154.926 Base-Backbone interact. energy: 0.442 local terms energy: -150.384563 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -458.967769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.967769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.059799 (E_RNA) where: Base-Base interactions energy: -316.374 where: short stacking energy: -135.933 Base-Backbone interact. energy: -0.219 local terms energy: -142.466829 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -426.554286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.554286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.779368 (E_RNA) where: Base-Base interactions energy: -297.963 where: short stacking energy: -141.772 Base-Backbone interact. energy: -0.505 local terms energy: -128.310801 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -37.912 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: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -440.056037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.056037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.296788 (E_RNA) where: Base-Base interactions energy: -313.983 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.123 local terms energy: -126.190289 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -409.437323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.437323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.580962 (E_RNA) where: Base-Base interactions energy: -274.435 where: short stacking energy: -123.037 Base-Backbone interact. energy: -0.793 local terms energy: -134.353055 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -359.236592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.236592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.273424 (E_RNA) where: Base-Base interactions energy: -241.891 where: short stacking energy: -105.895 Base-Backbone interact. energy: -0.190 local terms energy: -117.192491 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.037 (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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -318.764266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.764266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.055792 (E_RNA) where: Base-Base interactions energy: -217.557 where: short stacking energy: -94.067 Base-Backbone interact. energy: -0.408 local terms energy: -101.091149 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.292 (S_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: 370 Temperature: 1.350000 Total energy: -281.047911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.047911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.352008 (E_RNA) where: Base-Base interactions energy: -188.386 where: short stacking energy: -92.328 Base-Backbone interact. energy: -1.095 local terms energy: -91.871386 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -0.410 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.304 (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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -487.372148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.372148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.496002 (E_RNA) where: Base-Base interactions energy: -336.388 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.088 local terms energy: -151.019588 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.124 (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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -489.784556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.784556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.836854 (E_RNA) where: Base-Base interactions energy: -334.670 where: short stacking energy: -148.756 Base-Backbone interact. energy: -1.631 local terms energy: -153.535035 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.052 (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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -462.019076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.019076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.030235 (E_RNA) where: Base-Base interactions energy: -320.615 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.703 local terms energy: -140.711409 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.011 (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: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -463.965863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.965863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.046276 (E_RNA) where: Base-Base interactions energy: -325.031 where: short stacking energy: -152.155 Base-Backbone interact. energy: -0.001 local terms energy: -139.014453 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -416.049017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.049017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.513463 (E_RNA) where: Base-Base interactions energy: -281.226 where: short stacking energy: -135.109 Base-Backbone interact. energy: -0.041 local terms energy: -135.246584 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -445.620287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.620287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.792774 (E_RNA) where: Base-Base interactions energy: -313.329 where: short stacking energy: -144.039 Base-Backbone interact. energy: -0.348 local terms energy: -132.115173 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.172 (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: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -403.886339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.886339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.931195 (E_RNA) where: Base-Base interactions energy: -287.971 where: short stacking energy: -124.626 Base-Backbone interact. energy: 0.526 local terms energy: -116.486121 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -352.379070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.379070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.413742 (E_RNA) where: Base-Base interactions energy: -236.314 where: short stacking energy: -112.004 Base-Backbone interact. energy: 0.118 local terms energy: -116.217246 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.035 (S_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: 371 Temperature: 1.300000 Total energy: -316.174287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.174287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.222178 (E_RNA) where: Base-Base interactions energy: -209.740 where: short stacking energy: -87.831 Base-Backbone interact. energy: 1.557 local terms energy: -108.038918 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.048 (S_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: 371 Temperature: 1.350000 Total energy: -295.005625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.005625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.264769 (E_RNA) where: Base-Base interactions energy: -207.745 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.247 local terms energy: -87.272960 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.259 (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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -480.853566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.853566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.033565 (E_RNA) where: Base-Base interactions energy: -332.004 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.005 local terms energy: -149.024602 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.180 (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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -486.132016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.132016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.189801 (E_RNA) where: Base-Base interactions energy: -339.542 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.223 local terms energy: -146.424494 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -485.814892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.817309 (E_RNA) where: Base-Base interactions energy: -331.489 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.016 local terms energy: -154.311563 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.002 (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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -469.649196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.649196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.694413 (E_RNA) where: Base-Base interactions energy: -328.052 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.006 local terms energy: -141.637177 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.045 (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: 372 Temperature: 1.100000 Total energy: -422.697588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.697588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.744079 (E_RNA) where: Base-Base interactions energy: -291.548 where: short stacking energy: -132.581 Base-Backbone interact. energy: -0.101 local terms energy: -131.094940 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.046 (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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -420.833932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.833932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.879144 (E_RNA) where: Base-Base interactions energy: -299.636 where: short stacking energy: -140.095 Base-Backbone interact. energy: 0.400 local terms energy: -121.643027 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -392.254555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.254555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.337652 (E_RNA) where: Base-Base interactions energy: -273.358 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.551 local terms energy: -118.428868 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -327.176155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.176155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.219152 (E_RNA) where: Base-Base interactions energy: -228.135 where: short stacking energy: -109.141 Base-Backbone interact. energy: 0.563 local terms energy: -99.647262 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.043 (S_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: 372 Temperature: 1.300000 Total energy: -316.559425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.559425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.952176 (E_RNA) where: Base-Base interactions energy: -214.366 where: short stacking energy: -88.144 Base-Backbone interact. energy: 0.800 local terms energy: -103.386426 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.393 (S_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: 372 Temperature: 1.350000 Total energy: -334.609735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.609735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.699591 (E_RNA) where: Base-Base interactions energy: -228.538 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.315 local terms energy: -105.846626 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.090 (S_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: 373 Temperature: 0.900000 Total energy: -488.745859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.745859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.873512 (E_RNA) where: Base-Base interactions energy: -329.960 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.008 local terms energy: -158.905860 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -481.164808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.164808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.237993 (E_RNA) where: Base-Base interactions energy: -327.443 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.096 local terms energy: -153.699070 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.073 (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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -471.597712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.597712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.639856 (E_RNA) where: Base-Base interactions energy: -320.328 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.051 local terms energy: -151.260937 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.042 (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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -448.560400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.560400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.572923 (E_RNA) where: Base-Base interactions energy: -315.561 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.429 local terms energy: -132.583349 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.013 (S_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: 373 Temperature: 1.100000 Total energy: -423.002631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.002631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.123042 (E_RNA) where: Base-Base interactions energy: -282.453 where: short stacking energy: -129.220 Base-Backbone interact. energy: -0.053 local terms energy: -140.616759 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.120 (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: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -443.180334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.180334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.207339 (E_RNA) where: Base-Base interactions energy: -309.733 where: short stacking energy: -134.637 Base-Backbone interact. energy: -0.225 local terms energy: -133.249510 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.027 (S_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: -452.998719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.998719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.077289 (E_RNA) where: Base-Base interactions energy: -311.083 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.063 local terms energy: -141.931538 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -342.026080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.026080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.144876 (E_RNA) where: Base-Base interactions energy: -225.125 where: short stacking energy: -96.908 Base-Backbone interact. energy: -0.415 local terms energy: -116.604958 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -296.828066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.828066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.865174 (E_RNA) where: Base-Base interactions energy: -189.777 where: short stacking energy: -84.267 Base-Backbone interact. energy: -0.341 local terms energy: -106.747662 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.037 (S_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: 373 Temperature: 1.350000 Total energy: -324.400321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.400321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.413581 (E_RNA) where: Base-Base interactions energy: -210.074 where: short stacking energy: -92.079 Base-Backbone interact. energy: 2.912 local terms energy: -117.251587 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.013 (S_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: 374 Temperature: 0.900000 Total energy: -493.985317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.985317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.110112 (E_RNA) where: Base-Base interactions energy: -329.574 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.016 local terms energy: -164.520116 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -491.168709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.168709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.323062 (E_RNA) where: Base-Base interactions energy: -339.915 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.061 local terms energy: -151.347180 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.154 (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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -474.513951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.513951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.538103 (E_RNA) where: Base-Base interactions energy: -320.770 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.825 local terms energy: -152.943027 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.024 (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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -462.164626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.164626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.228587 (E_RNA) where: Base-Base interactions energy: -313.111 where: short stacking energy: -137.842 Base-Backbone interact. energy: -0.349 local terms energy: -148.768786 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.064 (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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -453.107887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.107887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.183007 (E_RNA) where: Base-Base interactions energy: -317.818 where: short stacking energy: -139.770 Base-Backbone interact. energy: 2.443 local terms energy: -137.808079 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -407.679943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.679943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.702373 (E_RNA) where: Base-Base interactions energy: -285.696 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.002 local terms energy: -122.004192 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.022 (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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -399.171429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.171429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.537832 (E_RNA) where: Base-Base interactions energy: -265.495 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.047 local terms energy: -133.995776 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -329.071281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.071281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.317861 (E_RNA) where: Base-Base interactions energy: -224.552 where: short stacking energy: -100.504 Base-Backbone interact. energy: -0.612 local terms energy: -104.153813 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.247 (S_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: 374 Temperature: 1.300000 Total energy: -288.622166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.622166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.778651 (E_RNA) where: Base-Base interactions energy: -188.118 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.706 local terms energy: -99.954118 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.156 (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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -261.874909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.874909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.046086 (E_RNA) where: Base-Base interactions energy: -160.499 where: short stacking energy: -79.548 Base-Backbone interact. energy: -0.285 local terms energy: -101.262043 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.171 (S_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: 375 Temperature: 0.900000 Total energy: -491.875071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.875071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.928457 (E_RNA) where: Base-Base interactions energy: -338.100 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.035 local terms energy: -153.793561 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.053 (S_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: 375 Temperature: 0.950000 Total energy: -490.121420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.121420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.211265 (E_RNA) where: Base-Base interactions energy: -336.761 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.075 local terms energy: -153.375468 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -484.189726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.189726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.283422 (E_RNA) where: Base-Base interactions energy: -338.671 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.015 local terms energy: -145.597402 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -452.040232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.040232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.040232 (E_RNA) where: Base-Base interactions energy: -311.157 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.106 local terms energy: -140.777282 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -419.623327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.623327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.735366 (E_RNA) where: Base-Base interactions energy: -280.449 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.246 local terms energy: -139.039498 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.112 (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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -410.921761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.921761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.975233 (E_RNA) where: Base-Base interactions energy: -279.223 where: short stacking energy: -124.022 Base-Backbone interact. energy: 0.578 local terms energy: -132.329949 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.053 (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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -390.987201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.987201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.006629 (E_RNA) where: Base-Base interactions energy: -264.343 where: short stacking energy: -118.819 Base-Backbone interact. energy: -0.178 local terms energy: -126.484880 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.019 (S_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: 375 Temperature: 1.250000 Total energy: -288.239010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.239010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.303921 (E_RNA) where: Base-Base interactions energy: -182.403 where: short stacking energy: -81.157 Base-Backbone interact. energy: -0.203 local terms energy: -105.697515 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -16.651 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -332.869316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.869316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.434224 (E_RNA) where: Base-Base interactions energy: -221.061 where: short stacking energy: -106.966 Base-Backbone interact. energy: -0.818 local terms energy: -111.554690 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.565 (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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -264.978588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.978588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.094981 (E_RNA) where: Base-Base interactions energy: -169.029 where: short stacking energy: -70.963 Base-Backbone interact. energy: -1.355 local terms energy: -94.711768 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.116 (S_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: 376 Temperature: 0.900000 Total energy: -480.828884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.828884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.913218 (E_RNA) where: Base-Base interactions energy: -330.826 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.066 local terms energy: -150.021193 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -479.210000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.210000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.383538 (E_RNA) where: Base-Base interactions energy: -324.499 where: short stacking energy: -155.530 Base-Backbone interact. energy: -0.636 local terms energy: -154.248957 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -45.442 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -471.860173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.860173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.974432 (E_RNA) where: Base-Base interactions energy: -320.296 where: short stacking energy: -141.619 Base-Backbone interact. energy: -0.384 local terms energy: -151.294922 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -465.852360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.852360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.948518 (E_RNA) where: Base-Base interactions energy: -320.870 where: short stacking energy: -144.757 Base-Backbone interact. energy: -1.183 local terms energy: -143.895464 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.096 (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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -451.963702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.963702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.050887 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.193 local terms energy: -131.389716 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -401.532053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.532053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.550475 (E_RNA) where: Base-Base interactions energy: -280.199 where: short stacking energy: -125.479 Base-Backbone interact. energy: 0.080 local terms energy: -121.432013 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -402.944045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.944045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.114307 (E_RNA) where: Base-Base interactions energy: -272.408 where: short stacking energy: -125.261 Base-Backbone interact. energy: -0.040 local terms energy: -130.665855 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.170 (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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -293.431363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.431363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.494359 (E_RNA) where: Base-Base interactions energy: -189.875 where: short stacking energy: -80.782 Base-Backbone interact. energy: -0.328 local terms energy: -103.291458 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.063 (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: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -314.949526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.949526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.981203 (E_RNA) where: Base-Base interactions energy: -213.014 where: short stacking energy: -83.687 Base-Backbone interact. energy: -0.171 local terms energy: -101.796410 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.032 (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: 376 Temperature: 1.350000 Total energy: -272.226110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.226110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.457092 (E_RNA) where: Base-Base interactions energy: -175.287 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.778 local terms energy: -96.392713 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.231 (S_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: 377 Temperature: 0.900000 Total energy: -490.659554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.659554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.671552 (E_RNA) where: Base-Base interactions energy: -336.307 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.461 local terms energy: -153.904178 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.012 (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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -479.651098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.651098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.749757 (E_RNA) where: Base-Base interactions energy: -334.337 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.297 local terms energy: -145.115216 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.099 (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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -458.202291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.202291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.298704 (E_RNA) where: Base-Base interactions energy: -315.559 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.072 local terms energy: -142.668331 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.096 (S_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: -460.379521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.379521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.462030 (E_RNA) where: Base-Base interactions energy: -313.726 where: short stacking energy: -142.167 Base-Backbone interact. energy: -0.519 local terms energy: -146.216903 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.083 (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: 377 Temperature: 1.100000 Total energy: -458.113634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.113634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.224725 (E_RNA) where: Base-Base interactions energy: -316.423 where: short stacking energy: -145.478 Base-Backbone interact. energy: 0.068 local terms energy: -141.869828 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -413.350313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.350313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.357869 (E_RNA) where: Base-Base interactions energy: -282.250 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.081 local terms energy: -131.026575 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.008 (S_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: -422.038069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.038069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.048741 (E_RNA) where: Base-Base interactions energy: -290.206 where: short stacking energy: -130.471 Base-Backbone interact. energy: -0.012 local terms energy: -131.830605 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. 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: -325.309047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.309047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.319184 (E_RNA) where: Base-Base interactions energy: -219.361 where: short stacking energy: -93.257 Base-Backbone interact. energy: -0.447 local terms energy: -105.510704 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.010 (S_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: 377 Temperature: 1.300000 Total energy: -301.634166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.634166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.722915 (E_RNA) where: Base-Base interactions energy: -201.565 where: short stacking energy: -82.090 Base-Backbone interact. energy: -1.085 local terms energy: -99.073613 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.089 (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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -276.636520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.636520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.690110 (E_RNA) where: Base-Base interactions energy: -178.929 where: short stacking energy: -82.240 Base-Backbone interact. energy: -1.363 local terms energy: -96.398528 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 0.054 (S_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: 378 Temperature: 0.900000 Total energy: -497.281322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.281322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.299053 (E_RNA) where: Base-Base interactions energy: -339.268 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.260 local terms energy: -157.771407 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.018 (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: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -485.685096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.685096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.709358 (E_RNA) where: Base-Base interactions energy: -330.646 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.018 local terms energy: -155.044767 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.024 (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: 378 Temperature: 1.000000 Total energy: -460.557687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.557687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.642877 (E_RNA) where: Base-Base interactions energy: -325.533 where: short stacking energy: -142.913 Base-Backbone interact. energy: -0.339 local terms energy: -134.770561 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.085 (S_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: 378 Temperature: 1.050000 Total energy: -470.235817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.235817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.374918 (E_RNA) where: Base-Base interactions energy: -324.742 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.003 local terms energy: -145.630787 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.139 (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: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -450.437302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.437302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.437302 (E_RNA) where: Base-Base interactions energy: -314.926 where: short stacking energy: -140.100 Base-Backbone interact. energy: -0.190 local terms energy: -135.321976 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -394.883589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.883589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.883980 (E_RNA) where: Base-Base interactions energy: -269.183 where: short stacking energy: -119.698 Base-Backbone interact. energy: -0.086 local terms energy: -125.615146 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -410.859576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.859576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.992137 (E_RNA) where: Base-Base interactions energy: -287.973 where: short stacking energy: -133.405 Base-Backbone interact. energy: -0.279 local terms energy: -122.740007 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.133 (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: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -320.048822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.048822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.260331 (E_RNA) where: Base-Base interactions energy: -203.136 where: short stacking energy: -97.956 Base-Backbone interact. energy: -0.273 local terms energy: -116.851054 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.212 (S_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: 378 Temperature: 1.300000 Total energy: -334.226885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.226885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.370257 (E_RNA) where: Base-Base interactions energy: -225.652 where: short stacking energy: -106.144 Base-Backbone interact. energy: -1.793 local terms energy: -106.925379 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.143 (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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -271.626298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.626298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.802576 (E_RNA) where: Base-Base interactions energy: -169.004 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.221 local terms energy: -102.577056 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.176 (S_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: 379 Temperature: 0.900000 Total energy: -494.320805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.320805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.388662 (E_RNA) where: Base-Base interactions energy: -334.204 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.014 local terms energy: -160.170653 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.068 (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: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -488.609800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.609800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.675787 (E_RNA) where: Base-Base interactions energy: -338.260 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.176 local terms energy: -150.239905 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.066 (S_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: -481.737388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.737388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.801285 (E_RNA) where: Base-Base interactions energy: -330.411 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.384 local terms energy: -151.005984 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -462.461781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.461781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.933099 (E_RNA) where: Base-Base interactions energy: -317.710 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.453 local terms energy: -144.770427 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -44.011 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -460.167455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.167455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.402824 (E_RNA) where: Base-Base interactions energy: -316.236 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.021 local terms energy: -144.145458 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.235 (S_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: 379 Temperature: 1.150000 Total energy: -395.985296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.985296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.124146 (E_RNA) where: Base-Base interactions energy: -264.175 where: short stacking energy: -115.678 Base-Backbone interact. energy: -0.034 local terms energy: -131.915075 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -391.312483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.312483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.668199 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.433 local terms energy: -121.773636 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.356 (S_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: 379 Temperature: 1.250000 Total energy: -325.955637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.955637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.119213 (E_RNA) where: Base-Base interactions energy: -213.509 where: short stacking energy: -98.548 Base-Backbone interact. energy: -0.397 local terms energy: -112.213214 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.164 (S_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: 379 Temperature: 1.300000 Total energy: -296.669244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.669244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.738439 (E_RNA) where: Base-Base interactions energy: -185.934 where: short stacking energy: -90.930 Base-Backbone interact. energy: -0.719 local terms energy: -110.085203 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -23.552 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -276.705994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.705994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.809463 (E_RNA) where: Base-Base interactions energy: -171.466 where: short stacking energy: -68.835 Base-Backbone interact. energy: -0.285 local terms energy: -105.059203 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -494.678365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.678365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.718042 (E_RNA) where: Base-Base interactions energy: -341.810 where: short stacking energy: -158.305 Base-Backbone interact. energy: 0.002 local terms energy: -152.909174 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.040 (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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -482.942510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.942510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.962281 (E_RNA) where: Base-Base interactions energy: -325.485 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.001 local terms energy: -157.476101 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.020 (S_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: 380 Temperature: 1.000000 Total energy: -475.880802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.880802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.152997 (E_RNA) where: Base-Base interactions energy: -324.497 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.006 local terms energy: -151.649867 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.272 (S_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: 380 Temperature: 1.050000 Total energy: -458.464636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.464636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.494834 (E_RNA) where: Base-Base interactions energy: -316.478 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.065 local terms energy: -141.952080 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.030 (S_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: 380 Temperature: 1.100000 Total energy: -461.063890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.063890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.137993 (E_RNA) where: Base-Base interactions energy: -308.411 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.013 local terms energy: -152.713542 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.074 (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: 380 Temperature: 1.150000 Total energy: -406.091410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.091410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.266239 (E_RNA) where: Base-Base interactions energy: -283.210 where: short stacking energy: -124.659 Base-Backbone interact. energy: -0.246 local terms energy: -122.810882 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.175 (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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -386.642946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.642946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.714759 (E_RNA) where: Base-Base interactions energy: -269.258 where: short stacking energy: -120.894 Base-Backbone interact. energy: -0.063 local terms energy: -117.394076 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.072 (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: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -353.046251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.046251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.107814 (E_RNA) where: Base-Base interactions energy: -254.534 where: short stacking energy: -107.170 Base-Backbone interact. energy: 0.856 local terms energy: -99.429642 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. 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: -349.364526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.364526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.364526 (E_RNA) where: Base-Base interactions energy: -241.445 where: short stacking energy: -102.076 Base-Backbone interact. energy: -0.271 local terms energy: -107.648396 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -321.028306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.028306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.317653 (E_RNA) where: Base-Base interactions energy: -221.243 where: short stacking energy: -95.766 Base-Backbone interact. energy: -0.345 local terms energy: -99.729126 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -20.267 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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -492.843554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.843554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.928215 (E_RNA) where: Base-Base interactions energy: -337.256 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.808 local terms energy: -154.863930 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.085 (S_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: 381 Temperature: 0.950000 Total energy: -476.603924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.603924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.624018 (E_RNA) where: Base-Base interactions energy: -326.759 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.466 local terms energy: -149.398956 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 0.020 (S_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: 381 Temperature: 1.000000 Total energy: -474.636251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.636251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.824762 (E_RNA) where: Base-Base interactions energy: -320.647 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.475 local terms energy: -153.702812 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.189 (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: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -456.609099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.609099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.657738 (E_RNA) where: Base-Base interactions energy: -311.967 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.690 local terms energy: -144.000600 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.049 (S_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: 381 Temperature: 1.100000 Total energy: -454.377621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.377621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.497338 (E_RNA) where: Base-Base interactions energy: -304.651 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.002 local terms energy: -149.844279 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.120 (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: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -396.998546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.998546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.049993 (E_RNA) where: Base-Base interactions energy: -277.918 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.339 local terms energy: -118.792472 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -394.653339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.653339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.688338 (E_RNA) where: Base-Base interactions energy: -281.924 where: short stacking energy: -128.339 Base-Backbone interact. energy: 3.013 local terms energy: -115.777686 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.035 (S_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: 381 Temperature: 1.250000 Total energy: -361.320990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.320990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.320990 (E_RNA) where: Base-Base interactions energy: -232.820 where: short stacking energy: -102.854 Base-Backbone interact. energy: -0.101 local terms energy: -128.399707 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -345.894515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.894515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.991037 (E_RNA) where: Base-Base interactions energy: -237.954 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.677 local terms energy: -107.360185 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -31.073 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -298.900153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.900153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.937419 (E_RNA) where: Base-Base interactions energy: -197.314 where: short stacking energy: -93.944 Base-Backbone interact. energy: 2.126 local terms energy: -103.749481 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -488.969099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.969099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.050472 (E_RNA) where: Base-Base interactions energy: -335.526 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.310 local terms energy: -153.214613 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.081 (S_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: 382 Temperature: 0.950000 Total energy: -489.028030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.037235 (E_RNA) where: Base-Base interactions energy: -336.545 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.012 local terms energy: -152.480749 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -462.992971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.992971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.043199 (E_RNA) where: Base-Base interactions energy: -317.406 where: short stacking energy: -141.587 Base-Backbone interact. energy: -0.109 local terms energy: -145.528385 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.050 (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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -470.858084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.858084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.864323 (E_RNA) where: Base-Base interactions energy: -321.857 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.295 local terms energy: -148.712502 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -462.856143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.856143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.857238 (E_RNA) where: Base-Base interactions energy: -320.439 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.018 local terms energy: -142.400456 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.001 (S_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: 382 Temperature: 1.150000 Total energy: -395.158532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.158532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.359358 (E_RNA) where: Base-Base interactions energy: -269.550 where: short stacking energy: -118.021 Base-Backbone interact. energy: -0.125 local terms energy: -125.684135 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -32.686 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -393.464277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.464277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.602715 (E_RNA) where: Base-Base interactions energy: -264.545 where: short stacking energy: -119.943 Base-Backbone interact. energy: -0.505 local terms energy: -128.552752 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.138 (S_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: 382 Temperature: 1.250000 Total energy: -343.842247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.842247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.877718 (E_RNA) where: Base-Base interactions energy: -239.367 where: short stacking energy: -108.517 Base-Backbone interact. energy: -0.339 local terms energy: -104.171676 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.035 (S_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: 382 Temperature: 1.300000 Total energy: -304.403630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.403630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.482071 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -93.554 Base-Backbone interact. energy: -0.141 local terms energy: -98.403637 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.078 (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: 382 Temperature: 1.350000 Total energy: -311.201164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.201164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.487797 (E_RNA) where: Base-Base interactions energy: -205.467 where: short stacking energy: -87.933 Base-Backbone interact. energy: 0.872 local terms energy: -106.892440 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -491.854152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.854152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.872039 (E_RNA) where: Base-Base interactions energy: -337.118 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.026 local terms energy: -154.728290 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.018 (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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -486.879780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.879780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.934433 (E_RNA) where: Base-Base interactions energy: -333.959 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.044 local terms energy: -152.932261 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -484.797916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.797916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.797916 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.218 local terms energy: -153.243666 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -464.794082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.794082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.933013 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.733 local terms energy: -145.306905 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.139 (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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -449.934469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.934469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.151546 (E_RNA) where: Base-Base interactions energy: -308.430 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.003 local terms energy: -141.719011 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.217 (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: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -412.203544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.203544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.226584 (E_RNA) where: Base-Base interactions energy: -267.223 where: short stacking energy: -129.749 Base-Backbone interact. energy: 0.105 local terms energy: -145.108573 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.023 (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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -407.099930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.099930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.326745 (E_RNA) where: Base-Base interactions energy: -279.576 where: short stacking energy: -131.078 Base-Backbone interact. energy: -0.009 local terms energy: -127.742025 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.227 (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: 383 Temperature: 1.250000 Total energy: -338.457546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.457546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.506237 (E_RNA) where: Base-Base interactions energy: -220.977 where: short stacking energy: -97.088 Base-Backbone interact. energy: -0.136 local terms energy: -117.393715 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.049 (S_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: 383 Temperature: 1.300000 Total energy: -331.224849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.224849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.474482 (E_RNA) where: Base-Base interactions energy: -218.968 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.148 local terms energy: -112.358566 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -307.527691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.527691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.679051 (E_RNA) where: Base-Base interactions energy: -210.092 where: short stacking energy: -93.550 Base-Backbone interact. energy: -0.228 local terms energy: -97.359804 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.151 (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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -483.246589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.246589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.269858 (E_RNA) where: Base-Base interactions energy: -324.557 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.004 local terms energy: -158.708345 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.023 (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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -472.020797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.020797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.067270 (E_RNA) where: Base-Base interactions energy: -329.472 where: short stacking energy: -144.090 Base-Backbone interact. energy: -1.265 local terms energy: -141.329810 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.046 (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: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -486.713162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.713162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.736727 (E_RNA) where: Base-Base interactions energy: -334.460 where: short stacking energy: -142.150 Base-Backbone interact. energy: 0.347 local terms energy: -152.624381 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.024 (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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -462.641164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.641164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.676228 (E_RNA) where: Base-Base interactions energy: -313.261 where: short stacking energy: -136.265 Base-Backbone interact. energy: -0.518 local terms energy: -148.897634 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.035 (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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -450.870285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.870285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.950422 (E_RNA) where: Base-Base interactions energy: -308.731 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.299 local terms energy: -141.920763 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -415.670467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.670467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.944832 (E_RNA) where: Base-Base interactions energy: -281.821 where: short stacking energy: -136.269 Base-Backbone interact. energy: -0.122 local terms energy: -134.001834 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -398.673814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.673814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.145635 (E_RNA) where: Base-Base interactions energy: -267.866 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.628 local terms energy: -130.651344 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -337.472335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.472335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.588229 (E_RNA) where: Base-Base interactions energy: -217.838 where: short stacking energy: -105.976 Base-Backbone interact. energy: -1.244 local terms energy: -118.506196 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.116 (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: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -325.441530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.441530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.585183 (E_RNA) where: Base-Base interactions energy: -214.160 where: short stacking energy: -87.034 Base-Backbone interact. energy: -0.397 local terms energy: -111.028833 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.144 (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: 384 Temperature: 1.350000 Total energy: -269.040694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.040694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.260331 (E_RNA) where: Base-Base interactions energy: -167.140 where: short stacking energy: -66.521 Base-Backbone interact. energy: -0.448 local terms energy: -101.672882 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.220 (S_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: -486.846260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.846260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.056153 (E_RNA) where: Base-Base interactions energy: -333.036 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.379 local terms energy: -153.642020 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -480.762725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.762725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.793200 (E_RNA) where: Base-Base interactions energy: -327.883 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.280 local terms energy: -152.630397 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -481.267579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.267579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.271390 (E_RNA) where: Base-Base interactions energy: -331.074 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.113 local terms energy: -150.083995 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. 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: -465.598214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.598214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.007150 (E_RNA) where: Base-Base interactions energy: -314.954 where: short stacking energy: -147.405 Base-Backbone interact. energy: -0.675 local terms energy: -150.378574 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -45.200 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -450.765786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.765786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.832069 (E_RNA) where: Base-Base interactions energy: -309.544 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.580 local terms energy: -140.708345 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -428.534027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.534027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.733848 (E_RNA) where: Base-Base interactions energy: -297.544 where: short stacking energy: -134.465 Base-Backbone interact. energy: -0.100 local terms energy: -131.090005 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.200 (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: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -382.260937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.260937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.468888 (E_RNA) where: Base-Base interactions energy: -254.993 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.616 local terms energy: -126.860382 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -349.014787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.014787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.228634 (E_RNA) where: Base-Base interactions energy: -232.144 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.097 local terms energy: -116.987409 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.214 (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: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -301.059463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.059463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.296688 (E_RNA) where: Base-Base interactions energy: -212.815 where: short stacking energy: -97.822 Base-Backbone interact. energy: 0.054 local terms energy: -88.536014 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -14.726 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -275.568258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.568258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.710733 (E_RNA) where: Base-Base interactions energy: -182.272 where: short stacking energy: -82.388 Base-Backbone interact. energy: -1.200 local terms energy: -92.238564 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.142 (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: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -488.351907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.351907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.360310 (E_RNA) where: Base-Base interactions energy: -336.723 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.366 local terms energy: -151.270811 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.008 (S_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: -481.188299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.188299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.245679 (E_RNA) where: Base-Base interactions energy: -327.120 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.004 local terms energy: -154.121754 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -44.631 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: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -463.758447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.758447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.815049 (E_RNA) where: Base-Base interactions energy: -321.635 where: short stacking energy: -144.949 Base-Backbone interact. energy: -0.003 local terms energy: -142.177773 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -43.895 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: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -465.893672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.893672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.971781 (E_RNA) where: Base-Base interactions energy: -326.801 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.794 local terms energy: -138.376674 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.078 (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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -426.785051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.785051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.803824 (E_RNA) where: Base-Base interactions energy: -292.072 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.168 local terms energy: -134.563724 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.019 (S_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: 386 Temperature: 1.150000 Total energy: -434.424989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.424989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.544455 (E_RNA) where: Base-Base interactions energy: -298.203 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.051 local terms energy: -136.290384 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. 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: -340.293975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.293975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.353896 (E_RNA) where: Base-Base interactions energy: -224.329 where: short stacking energy: -106.551 Base-Backbone interact. energy: -0.817 local terms energy: -115.207939 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.060 (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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -399.547647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.547647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.624054 (E_RNA) where: Base-Base interactions energy: -272.093 where: short stacking energy: -121.184 Base-Backbone interact. energy: -0.663 local terms energy: -126.868898 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.076 (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: 386 Temperature: 1.300000 Total energy: -299.226520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.226520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.291919 (E_RNA) where: Base-Base interactions energy: -206.838 where: short stacking energy: -95.872 Base-Backbone interact. energy: 3.790 local terms energy: -96.244294 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -22.495 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -285.108737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.108737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.146786 (E_RNA) where: Base-Base interactions energy: -189.669 where: short stacking energy: -84.474 Base-Backbone interact. energy: -0.053 local terms energy: -95.425564 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -492.563769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.563769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.583358 (E_RNA) where: Base-Base interactions energy: -340.309 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.028 local terms energy: -152.245859 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.020 (S_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: -483.318495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.318495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.318495 (E_RNA) where: Base-Base interactions energy: -328.229 where: short stacking energy: -143.348 Base-Backbone interact. energy: -0.021 local terms energy: -155.068036 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -466.878879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.878879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.141478 (E_RNA) where: Base-Base interactions energy: -317.795 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.630 local terms energy: -148.716732 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.263 (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: 387 Temperature: 1.050000 Total energy: -471.671443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.671443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.736281 (E_RNA) where: Base-Base interactions energy: -321.308 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.162 local terms energy: -150.266489 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -44.917 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -412.993441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.993441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.066879 (E_RNA) where: Base-Base interactions energy: -277.523 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.001 local terms energy: -135.542395 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.073 (S_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: 387 Temperature: 1.150000 Total energy: -417.906721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.906721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.052200 (E_RNA) where: Base-Base interactions energy: -288.255 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.307 local terms energy: -129.490111 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.145 (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: 387 Temperature: 1.200000 Total energy: -350.396234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.396234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.553260 (E_RNA) where: Base-Base interactions energy: -228.728 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.141 local terms energy: -121.684487 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.157 (S_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: 387 Temperature: 1.250000 Total energy: -421.876367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.876367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.876367 (E_RNA) where: Base-Base interactions energy: -288.145 where: short stacking energy: -126.756 Base-Backbone interact. energy: -0.110 local terms energy: -133.621802 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -291.565589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.565589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.656621 (E_RNA) where: Base-Base interactions energy: -194.012 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.430 local terms energy: -97.214513 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.091 (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: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -287.803644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.803644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.913639 (E_RNA) where: Base-Base interactions energy: -190.481 where: short stacking energy: -82.746 Base-Backbone interact. energy: -0.251 local terms energy: -97.182007 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.110 (S_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: 388 Temperature: 0.900000 Total energy: -491.202238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.202238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.202238 (E_RNA) where: Base-Base interactions energy: -337.042 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.152 local terms energy: -154.008627 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -491.150284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.150284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.226443 (E_RNA) where: Base-Base interactions energy: -332.357 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.032 local terms energy: -158.837100 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.076 (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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -464.002196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.002196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.004029 (E_RNA) where: Base-Base interactions energy: -316.451 where: short stacking energy: -134.683 Base-Backbone interact. energy: -0.281 local terms energy: -147.272260 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.002 (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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -484.930226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.930226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.082492 (E_RNA) where: Base-Base interactions energy: -329.426 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.026 local terms energy: -155.630616 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.152 (S_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: 388 Temperature: 1.100000 Total energy: -420.618502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.618502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.961295 (E_RNA) where: Base-Base interactions energy: -284.300 where: short stacking energy: -127.802 Base-Backbone interact. energy: 2.692 local terms energy: -139.352906 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -425.758839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.758839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.814885 (E_RNA) where: Base-Base interactions energy: -286.150 where: short stacking energy: -131.682 Base-Backbone interact. energy: -0.106 local terms energy: -139.558607 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.056 (S_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: 388 Temperature: 1.200000 Total energy: -404.158666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.158666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.252967 (E_RNA) where: Base-Base interactions energy: -266.641 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.507 local terms energy: -137.104408 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. 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: -352.040478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.040478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.331126 (E_RNA) where: Base-Base interactions energy: -240.189 where: short stacking energy: -113.178 Base-Backbone interact. energy: -0.333 local terms energy: -111.809058 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.291 (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: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -293.066966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.066966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.162270 (E_RNA) where: Base-Base interactions energy: -197.565 where: short stacking energy: -78.153 Base-Backbone interact. energy: 0.818 local terms energy: -96.415186 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -288.389914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.389914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.515434 (E_RNA) where: Base-Base interactions energy: -189.810 where: short stacking energy: -75.883 Base-Backbone interact. energy: -0.571 local terms energy: -98.133818 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.126 (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: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -487.664805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.664805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.776529 (E_RNA) where: Base-Base interactions energy: -332.313 where: short stacking energy: -154.989 Base-Backbone interact. energy: 1.527 local terms energy: -156.990285 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -482.105574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.105574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.151399 (E_RNA) where: Base-Base interactions energy: -332.326 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.045 local terms energy: -149.780995 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.046 (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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -483.459044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.459044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.645022 (E_RNA) where: Base-Base interactions energy: -333.719 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.347 local terms energy: -149.578987 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -459.408918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.408918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.506707 (E_RNA) where: Base-Base interactions energy: -313.653 where: short stacking energy: -140.704 Base-Backbone interact. energy: 0.381 local terms energy: -146.234432 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.098 (S_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: 389 Temperature: 1.100000 Total energy: -408.046796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.046796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.046796 (E_RNA) where: Base-Base interactions energy: -269.710 where: short stacking energy: -118.262 Base-Backbone interact. energy: -0.178 local terms energy: -138.158805 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -445.433310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.433310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.703611 (E_RNA) where: Base-Base interactions energy: -309.033 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.467 local terms energy: -136.203888 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -35.995 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -423.442859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.442859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.646218 (E_RNA) where: Base-Base interactions energy: -292.357 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.156 local terms energy: -131.133343 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.203 (S_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: 389 Temperature: 1.250000 Total energy: -306.986400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.986400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.037551 (E_RNA) where: Base-Base interactions energy: -198.823 where: short stacking energy: -81.796 Base-Backbone interact. energy: 0.043 local terms energy: -108.256749 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.051 (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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -326.480297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.480297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.671648 (E_RNA) where: Base-Base interactions energy: -209.576 where: short stacking energy: -90.703 Base-Backbone interact. energy: -1.185 local terms energy: -115.909815 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.191 (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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -324.844537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.844537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.920959 (E_RNA) where: Base-Base interactions energy: -231.761 where: short stacking energy: -94.057 Base-Backbone interact. energy: -0.332 local terms energy: -92.827517 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.076 (S_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: 390 Temperature: 0.900000 Total energy: -494.425294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.425294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.434381 (E_RNA) where: Base-Base interactions energy: -341.208 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.001 local terms energy: -153.225568 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.009 (S_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: 390 Temperature: 0.950000 Total energy: -489.068945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.284378 (E_RNA) where: Base-Base interactions energy: -332.734 where: short stacking energy: -159.243 Base-Backbone interact. energy: 0.108 local terms energy: -156.657980 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -45.743 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: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -475.416643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.416643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.656498 (E_RNA) where: Base-Base interactions energy: -330.212 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.258 local terms energy: -145.186311 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -462.383463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.383463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.407518 (E_RNA) where: Base-Base interactions energy: -322.721 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.360 local terms energy: -139.326123 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -455.632964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.632964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.678905 (E_RNA) where: Base-Base interactions energy: -320.157 where: short stacking energy: -136.710 Base-Backbone interact. energy: -0.298 local terms energy: -135.224145 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.046 (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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -415.428826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.428826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.448261 (E_RNA) where: Base-Base interactions energy: -271.549 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.109 local terms energy: -143.789462 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.019 (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: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -372.264372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.264372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.350117 (E_RNA) where: Base-Base interactions energy: -262.631 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.084 local terms energy: -109.635139 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.086 (S_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: 390 Temperature: 1.250000 Total energy: -315.312237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.312237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.482213 (E_RNA) where: Base-Base interactions energy: -212.121 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.677 local terms energy: -102.684296 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -340.880848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.880848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.470758 (E_RNA) where: Base-Base interactions energy: -221.072 where: short stacking energy: -95.828 Base-Backbone interact. energy: -0.238 local terms energy: -120.160434 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -31.495 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: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -304.752474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.752474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.752474 (E_RNA) where: Base-Base interactions energy: -203.622 where: short stacking energy: -83.109 Base-Backbone interact. energy: -0.151 local terms energy: -100.979397 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -480.978986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.978986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.079670 (E_RNA) where: Base-Base interactions energy: -330.358 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.052 local terms energy: -150.669790 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.101 (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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -484.591134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.591134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.669953 (E_RNA) where: Base-Base interactions energy: -326.338 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.019 local terms energy: -158.312078 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -482.840995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.840995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.942328 (E_RNA) where: Base-Base interactions energy: -324.502 where: short stacking energy: -152.219 Base-Backbone interact. energy: -1.246 local terms energy: -157.194037 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -449.599522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.599522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.684184 (E_RNA) where: Base-Base interactions energy: -309.315 where: short stacking energy: -137.719 Base-Backbone interact. energy: -0.136 local terms energy: -140.232687 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -419.618655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.618655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.618655 (E_RNA) where: Base-Base interactions energy: -281.983 where: short stacking energy: -135.870 Base-Backbone interact. energy: -1.447 local terms energy: -136.189119 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -408.971554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.971554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.036148 (E_RNA) where: Base-Base interactions energy: -274.591 where: short stacking energy: -120.681 Base-Backbone interact. energy: -0.338 local terms energy: -134.107455 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -37.006 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: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -348.815690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.815690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.822019 (E_RNA) where: Base-Base interactions energy: -236.309 where: short stacking energy: -106.138 Base-Backbone interact. energy: -0.187 local terms energy: -112.326014 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -340.835808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.835808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.017517 (E_RNA) where: Base-Base interactions energy: -224.310 where: short stacking energy: -93.462 Base-Backbone interact. energy: -0.250 local terms energy: -116.457477 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.182 (S_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: 391 Temperature: 1.300000 Total energy: -323.024093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.024093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.205321 (E_RNA) where: Base-Base interactions energy: -209.799 where: short stacking energy: -92.103 Base-Backbone interact. energy: -0.427 local terms energy: -112.979890 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -21.794 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: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -276.208993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.208993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.423631 (E_RNA) where: Base-Base interactions energy: -189.048 where: short stacking energy: -84.121 Base-Backbone interact. energy: -0.605 local terms energy: -86.770587 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -15.246 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: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -492.820724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.820724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.885692 (E_RNA) where: Base-Base interactions energy: -343.378 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.002 local terms energy: -149.505703 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -46.286 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -489.295103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.295103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.342993 (E_RNA) where: Base-Base interactions energy: -332.234 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.001 local terms energy: -157.108195 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -479.552241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.552241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.602594 (E_RNA) where: Base-Base interactions energy: -334.772 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.006 local terms energy: -144.824024 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.050 (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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -438.165736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.165736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.177141 (E_RNA) where: Base-Base interactions energy: -310.898 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.087 local terms energy: -127.191967 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.011 (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: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -417.726054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.726054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.777941 (E_RNA) where: Base-Base interactions energy: -292.351 where: short stacking energy: -132.352 Base-Backbone interact. energy: -2.403 local terms energy: -123.024194 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.052 (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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -395.002073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.002073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.042615 (E_RNA) where: Base-Base interactions energy: -266.602 where: short stacking energy: -117.906 Base-Backbone interact. energy: -0.767 local terms energy: -127.673478 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.041 (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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -354.602168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.602168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.653991 (E_RNA) where: Base-Base interactions energy: -229.856 where: short stacking energy: -98.443 Base-Backbone interact. energy: -0.151 local terms energy: -124.647004 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.052 (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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -319.036618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.036618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.251321 (E_RNA) where: Base-Base interactions energy: -218.246 where: short stacking energy: -90.508 Base-Backbone interact. energy: -0.336 local terms energy: -100.668579 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -14.349 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: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -340.631650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.631650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.633961 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -107.215 Base-Backbone interact. energy: -0.346 local terms energy: -115.330510 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 0.002 (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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -303.316375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.316375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.576158 (E_RNA) where: Base-Base interactions energy: -196.332 where: short stacking energy: -100.960 Base-Backbone interact. energy: 0.416 local terms energy: -107.660370 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.260 (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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -489.198970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.198970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.260203 (E_RNA) where: Base-Base interactions energy: -332.460 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.136 local terms energy: -156.664611 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.061 (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: 393 Temperature: 0.950000 Total energy: -482.174017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.174017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.233796 (E_RNA) where: Base-Base interactions energy: -326.333 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.006 local terms energy: -155.894436 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.060 (S_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: 393 Temperature: 1.000000 Total energy: -481.148680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.148680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.193514 (E_RNA) where: Base-Base interactions energy: -331.244 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.158 local terms energy: -149.791764 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -463.704736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.704736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.734841 (E_RNA) where: Base-Base interactions energy: -332.483 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.269 local terms energy: -130.982943 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -420.106001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.106001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.200697 (E_RNA) where: Base-Base interactions energy: -289.723 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.323 local terms energy: -130.155010 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.095 (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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -402.069158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.069158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.228625 (E_RNA) where: Base-Base interactions energy: -278.491 where: short stacking energy: -127.837 Base-Backbone interact. energy: -0.234 local terms energy: -123.503393 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.159 (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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -368.844376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.844376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.049492 (E_RNA) where: Base-Base interactions energy: -263.958 where: short stacking energy: -116.543 Base-Backbone interact. energy: 0.117 local terms energy: -105.208467 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -32.124 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -344.160728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.160728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.246204 (E_RNA) where: Base-Base interactions energy: -230.299 where: short stacking energy: -106.215 Base-Backbone interact. energy: -0.914 local terms energy: -113.033543 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.085 (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: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -302.753588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.753588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.264908 (E_RNA) where: Base-Base interactions energy: -196.601 where: short stacking energy: -97.508 Base-Backbone interact. energy: 0.182 local terms energy: -106.845026 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -24.631 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -293.869808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.869808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.336701 (E_RNA) where: Base-Base interactions energy: -205.142 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.233 local terms energy: -88.961329 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.467 (S_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: 394 Temperature: 0.900000 Total energy: -501.679272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.679272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.782694 (E_RNA) where: Base-Base interactions energy: -343.303 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.242 local terms energy: -158.236963 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -488.330790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.330790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.534273 (E_RNA) where: Base-Base interactions energy: -331.697 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.012 local terms energy: -156.825268 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.203 (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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -471.407557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.407557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.444638 (E_RNA) where: Base-Base interactions energy: -326.902 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.005 local terms energy: -144.537617 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.037 (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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -467.197655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.197655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.245107 (E_RNA) where: Base-Base interactions energy: -310.207 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.248 local terms energy: -156.789674 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -420.403427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.403427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.559093 (E_RNA) where: Base-Base interactions energy: -286.949 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.100 local terms energy: -133.510888 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.156 (S_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: 394 Temperature: 1.150000 Total energy: -436.934564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.934564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.936134 (E_RNA) where: Base-Base interactions energy: -304.922 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.039 local terms energy: -131.974953 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.002 (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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -371.059363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.059363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.222557 (E_RNA) where: Base-Base interactions energy: -250.802 where: short stacking energy: -107.478 Base-Backbone interact. energy: 0.246 local terms energy: -120.666786 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.163 (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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -321.400667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.400667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.420598 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -104.197 Base-Backbone interact. energy: -0.328 local terms energy: -99.811878 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -330.045302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.045302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.096274 (E_RNA) where: Base-Base interactions energy: -218.504 where: short stacking energy: -99.371 Base-Backbone interact. energy: -0.089 local terms energy: -111.503116 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.051 (S_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: 394 Temperature: 1.350000 Total energy: -288.396311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.396311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.469746 (E_RNA) where: Base-Base interactions energy: -182.222 where: short stacking energy: -79.611 Base-Backbone interact. energy: -0.072 local terms energy: -106.176411 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.073 (S_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: 395 Temperature: 0.900000 Total energy: -486.951058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.951058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.084894 (E_RNA) where: Base-Base interactions energy: -339.683 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.772 local terms energy: -146.630118 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.134 (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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -485.543447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.543447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.769682 (E_RNA) where: Base-Base interactions energy: -328.725 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.034 local terms energy: -157.010936 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.226 (S_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: 395 Temperature: 1.000000 Total energy: -483.310973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.310973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.315495 (E_RNA) where: Base-Base interactions energy: -324.867 where: short stacking energy: -145.886 Base-Backbone interact. energy: -0.340 local terms energy: -158.109079 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -427.920240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.920240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.030967 (E_RNA) where: Base-Base interactions energy: -291.369 where: short stacking energy: -141.262 Base-Backbone interact. energy: -0.263 local terms energy: -136.398657 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -454.852368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.852368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.897508 (E_RNA) where: Base-Base interactions energy: -313.432 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.253 local terms energy: -141.212575 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. 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: -368.034519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.034519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.092378 (E_RNA) where: Base-Base interactions energy: -241.459 where: short stacking energy: -119.543 Base-Backbone interact. energy: -0.548 local terms energy: -126.084923 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -430.418052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.418052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.429086 (E_RNA) where: Base-Base interactions energy: -300.088 where: short stacking energy: -133.284 Base-Backbone interact. energy: -0.541 local terms energy: -129.800281 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -326.667138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.667138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.968567 (E_RNA) where: Base-Base interactions energy: -226.356 where: short stacking energy: -104.758 Base-Backbone interact. energy: -0.070 local terms energy: -100.542246 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.301 (S_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: 395 Temperature: 1.300000 Total energy: -320.308400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.308400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.328956 (E_RNA) where: Base-Base interactions energy: -213.214 where: short stacking energy: -93.940 Base-Backbone interact. energy: -0.953 local terms energy: -106.161468 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -16.093 Dist. restrs. and SS energy: 0.021 (S_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: 395 Temperature: 1.350000 Total energy: -296.359342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.359342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.442704 (E_RNA) where: Base-Base interactions energy: -189.663 where: short stacking energy: -81.207 Base-Backbone interact. energy: -0.183 local terms energy: -106.596502 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -497.917798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.917798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.955998 (E_RNA) where: Base-Base interactions energy: -335.927 where: short stacking energy: -153.587 Base-Backbone interact. energy: -1.056 local terms energy: -160.972833 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.038 (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: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -484.748749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.748749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.760917 (E_RNA) where: Base-Base interactions energy: -332.450 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.170 local terms energy: -152.140088 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.012 (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: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -472.399961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.399961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.508916 (E_RNA) where: Base-Base interactions energy: -329.481 where: short stacking energy: -145.084 Base-Backbone interact. energy: 0.098 local terms energy: -143.126392 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -429.865668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.865668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.962957 (E_RNA) where: Base-Base interactions energy: -284.871 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.027 local terms energy: -145.064539 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -40.868 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -443.527716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.527716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633931 (E_RNA) where: Base-Base interactions energy: -299.121 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.015 local terms energy: -144.497911 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -397.968829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.968829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.970426 (E_RNA) where: Base-Base interactions energy: -268.705 where: short stacking energy: -117.776 Base-Backbone interact. energy: -0.160 local terms energy: -129.105267 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.002 (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: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -359.801440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.801440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.908958 (E_RNA) where: Base-Base interactions energy: -254.225 where: short stacking energy: -109.440 Base-Backbone interact. energy: -0.104 local terms energy: -105.580113 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -324.101172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.101172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.238592 (E_RNA) where: Base-Base interactions energy: -211.512 where: short stacking energy: -90.902 Base-Backbone interact. energy: -0.147 local terms energy: -112.579466 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.137 (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: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -310.328738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.328738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.577560 (E_RNA) where: Base-Base interactions energy: -203.798 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.352 local terms energy: -106.427428 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -18.611 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: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -287.343001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.343001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.404726 (E_RNA) where: Base-Base interactions energy: -187.158 where: short stacking energy: -88.057 Base-Backbone interact. energy: 1.442 local terms energy: -101.688159 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -495.795915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.795915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.876376 (E_RNA) where: Base-Base interactions energy: -338.682 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.009 local terms energy: -157.185816 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -474.303903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.303903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.431612 (E_RNA) where: Base-Base interactions energy: -326.010 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.092 local terms energy: -148.329121 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.128 (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: 397 Temperature: 1.000000 Total energy: -485.022656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.022656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.044418 (E_RNA) where: Base-Base interactions energy: -337.166 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.516 local terms energy: -147.361955 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -471.287260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.287260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.333267 (E_RNA) where: Base-Base interactions energy: -323.216 where: short stacking energy: -143.243 Base-Backbone interact. energy: -1.055 local terms energy: -147.062154 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.046 (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: 397 Temperature: 1.100000 Total energy: -446.852799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.852799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.906521 (E_RNA) where: Base-Base interactions energy: -316.646 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.018 local terms energy: -130.243085 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -406.782776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.782776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.816493 (E_RNA) where: Base-Base interactions energy: -275.374 where: short stacking energy: -130.344 Base-Backbone interact. energy: -0.864 local terms energy: -130.579247 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -332.974192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.974192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.212980 (E_RNA) where: Base-Base interactions energy: -213.864 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.804 local terms energy: -118.545296 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -24.135 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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -302.819817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.819817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.064770 (E_RNA) where: Base-Base interactions energy: -200.311 where: short stacking energy: -85.172 Base-Backbone interact. energy: -0.305 local terms energy: -102.449233 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -284.593087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.593087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.935776 (E_RNA) where: Base-Base interactions energy: -187.654 where: short stacking energy: -71.120 Base-Backbone interact. energy: -0.517 local terms energy: -96.765088 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.343 (S_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: 397 Temperature: 1.350000 Total energy: -297.670060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.670060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.896906 (E_RNA) where: Base-Base interactions energy: -205.531 where: short stacking energy: -95.613 Base-Backbone interact. energy: -0.149 local terms energy: -92.217404 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.227 (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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -492.412475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.412475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.451628 (E_RNA) where: Base-Base interactions energy: -339.586 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.013 local terms energy: -152.853065 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -486.627474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.627474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.661310 (E_RNA) where: Base-Base interactions energy: -330.144 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.235 local terms energy: -156.282711 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.034 (S_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: 398 Temperature: 1.000000 Total energy: -469.416826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.416826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.456867 (E_RNA) where: Base-Base interactions energy: -326.469 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.310 local terms energy: -142.677770 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -464.113265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.113265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.425742 (E_RNA) where: Base-Base interactions energy: -317.075 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.065 local terms energy: -147.285941 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -44.017 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -449.298457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.298457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.344707 (E_RNA) where: Base-Base interactions energy: -308.837 where: short stacking energy: -145.096 Base-Backbone interact. energy: -0.041 local terms energy: -140.466006 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.046 (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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -391.287630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.287630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.411949 (E_RNA) where: Base-Base interactions energy: -263.513 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.125 local terms energy: -127.774614 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -340.232660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.232660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.294680 (E_RNA) where: Base-Base interactions energy: -226.782 where: short stacking energy: -107.704 Base-Backbone interact. energy: -0.603 local terms energy: -112.910227 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -304.555908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.555908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.678846 (E_RNA) where: Base-Base interactions energy: -185.989 where: short stacking energy: -78.276 Base-Backbone interact. energy: -0.848 local terms energy: -117.841130 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.123 (S_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: 398 Temperature: 1.300000 Total energy: -303.051157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.051157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.205605 (E_RNA) where: Base-Base interactions energy: -187.685 where: short stacking energy: -86.514 Base-Backbone interact. energy: 0.541 local terms energy: -116.061744 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.154 (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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -266.096225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.096225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.096556 (E_RNA) where: Base-Base interactions energy: -173.776 where: short stacking energy: -74.717 Base-Backbone interact. energy: -0.260 local terms energy: -92.060751 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -487.742808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.742808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.742808 (E_RNA) where: Base-Base interactions energy: -333.736 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.239 local terms energy: -153.767676 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -480.417311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.417311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.536045 (E_RNA) where: Base-Base interactions energy: -328.578 where: short stacking energy: -153.208 Base-Backbone interact. energy: 0.683 local terms energy: -152.640938 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -465.728930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.728930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.853257 (E_RNA) where: Base-Base interactions energy: -318.122 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.410 local terms energy: -147.320857 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -451.534896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.534896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.534896 (E_RNA) where: Base-Base interactions energy: -305.252 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.116 local terms energy: -146.167205 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -450.139878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.139878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.279707 (E_RNA) where: Base-Base interactions energy: -316.710 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.044 local terms energy: -133.525830 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -401.006025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.006025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.011372 (E_RNA) where: Base-Base interactions energy: -277.080 where: short stacking energy: -129.151 Base-Backbone interact. energy: -0.310 local terms energy: -123.620639 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.005 (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: 399 Temperature: 1.200000 Total energy: -346.679949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.679949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.810899 (E_RNA) where: Base-Base interactions energy: -229.234 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.089 local terms energy: -117.487333 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.131 (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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -291.544884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.544884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.734457 (E_RNA) where: Base-Base interactions energy: -179.821 where: short stacking energy: -81.983 Base-Backbone interact. energy: -0.239 local terms energy: -111.674432 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.190 (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: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -298.325460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.325460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.642019 (E_RNA) where: Base-Base interactions energy: -186.926 where: short stacking energy: -86.586 Base-Backbone interact. energy: -1.482 local terms energy: -110.234199 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -281.044563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.044563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.173065 (E_RNA) where: Base-Base interactions energy: -181.534 where: short stacking energy: -85.706 Base-Backbone interact. energy: 2.577 local terms energy: -102.215570 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.129 (S_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: 400 Temperature: 0.900000 Total energy: -487.035186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.035186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.140778 (E_RNA) where: Base-Base interactions energy: -337.641 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.360 local terms energy: -149.139097 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.106 (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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -479.879332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.879332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.109229 (E_RNA) where: Base-Base interactions energy: -328.855 where: short stacking energy: -151.002 Base-Backbone interact. energy: -1.104 local terms energy: -150.149926 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.230 (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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -478.378235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.378235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.492385 (E_RNA) where: Base-Base interactions energy: -333.141 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.024 local terms energy: -145.328341 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -465.716929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.716929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.716929 (E_RNA) where: Base-Base interactions energy: -320.277 where: short stacking energy: -142.858 Base-Backbone interact. energy: -0.062 local terms energy: -145.377637 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -379.552366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.552366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.833607 (E_RNA) where: Base-Base interactions energy: -241.667 where: short stacking energy: -110.470 Base-Backbone interact. energy: 0.567 local terms energy: -138.733947 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -399.933704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.933704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.120579 (E_RNA) where: Base-Base interactions energy: -278.455 where: short stacking energy: -125.949 Base-Backbone interact. energy: -0.698 local terms energy: -120.968207 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -347.457552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.457552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.580246 (E_RNA) where: Base-Base interactions energy: -236.523 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.267 local terms energy: -110.790782 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.123 (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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -323.803466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.803466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.936462 (E_RNA) where: Base-Base interactions energy: -222.582 where: short stacking energy: -105.933 Base-Backbone interact. energy: -0.641 local terms energy: -100.714054 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.133 (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: 400 Temperature: 1.300000 Total energy: -295.326208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.326208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.429663 (E_RNA) where: Base-Base interactions energy: -187.895 where: short stacking energy: -90.451 Base-Backbone interact. energy: -0.770 local terms energy: -106.764884 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -302.116121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.116121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.207373 (E_RNA) where: Base-Base interactions energy: -210.124 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.049 local terms energy: -92.034871 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.091 (S_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: 401 Temperature: 0.900000 Total energy: -489.661826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.661826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.667521 (E_RNA) where: Base-Base interactions energy: -329.864 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.004 local terms energy: -159.800377 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.006 (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: 401 Temperature: 0.950000 Total energy: -479.357233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.357233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.359370 (E_RNA) where: Base-Base interactions energy: -320.383 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.175 local terms energy: -158.801822 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 0.002 (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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -475.138841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.138841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.429394 (E_RNA) where: Base-Base interactions energy: -324.306 where: short stacking energy: -153.922 Base-Backbone interact. energy: 2.267 local terms energy: -153.390377 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.291 (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: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -470.060936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.060936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.292982 (E_RNA) where: Base-Base interactions energy: -321.596 where: short stacking energy: -144.637 Base-Backbone interact. energy: 1.473 local terms energy: -150.169764 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.232 (S_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: 401 Temperature: 1.100000 Total energy: -396.621541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.621541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.783428 (E_RNA) where: Base-Base interactions energy: -270.413 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.717 local terms energy: -125.653530 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -434.999855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.999855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.130364 (E_RNA) where: Base-Base interactions energy: -305.234 where: short stacking energy: -143.639 Base-Backbone interact. energy: -0.386 local terms energy: -129.510494 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.131 (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: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -349.797725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.797725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.904718 (E_RNA) where: Base-Base interactions energy: -237.631 where: short stacking energy: -109.334 Base-Backbone interact. energy: -0.342 local terms energy: -111.931900 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.107 (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: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -312.441594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.441594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.496869 (E_RNA) where: Base-Base interactions energy: -203.578 where: short stacking energy: -89.959 Base-Backbone interact. energy: -0.843 local terms energy: -108.075889 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.055 (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: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -268.597488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.597488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.630937 (E_RNA) where: Base-Base interactions energy: -161.796 where: short stacking energy: -61.397 Base-Backbone interact. energy: -0.445 local terms energy: -106.390052 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -282.782876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.782876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.836866 (E_RNA) where: Base-Base interactions energy: -182.547 where: short stacking energy: -88.660 Base-Backbone interact. energy: 0.554 local terms energy: -100.843063 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.054 (S_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: -488.576900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.576900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.623462 (E_RNA) where: Base-Base interactions energy: -336.348 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.010 local terms energy: -152.264901 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.047 (S_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: 402 Temperature: 0.950000 Total energy: -483.177990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.177990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.275125 (E_RNA) where: Base-Base interactions energy: -327.923 where: short stacking energy: -151.875 Base-Backbone interact. energy: 1.420 local terms energy: -156.771772 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -45.242 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: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -477.307730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.307730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.448523 (E_RNA) where: Base-Base interactions energy: -326.507 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.379 local terms energy: -150.562554 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -469.825898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.825898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.978179 (E_RNA) where: Base-Base interactions energy: -322.769 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.593 local terms energy: -146.616087 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -440.302093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.302093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.342385 (E_RNA) where: Base-Base interactions energy: -289.955 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.085 local terms energy: -150.303124 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -387.159992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.159992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.167973 (E_RNA) where: Base-Base interactions energy: -259.882 where: short stacking energy: -117.712 Base-Backbone interact. energy: 0.106 local terms energy: -127.392171 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -353.392920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.392920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.559424 (E_RNA) where: Base-Base interactions energy: -235.588 where: short stacking energy: -114.394 Base-Backbone interact. energy: 0.771 local terms energy: -118.741899 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.167 (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: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -318.657632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.657632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.872647 (E_RNA) where: Base-Base interactions energy: -210.027 where: short stacking energy: -94.700 Base-Backbone interact. energy: -0.382 local terms energy: -108.463826 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -26.337 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: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -312.179247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.179247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.179749 (E_RNA) where: Base-Base interactions energy: -197.182 where: short stacking energy: -82.610 Base-Backbone interact. energy: 0.215 local terms energy: -115.212840 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.001 (S_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: 402 Temperature: 1.350000 Total energy: -262.245378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.245378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.458306 (E_RNA) where: Base-Base interactions energy: -163.946 where: short stacking energy: -62.601 Base-Backbone interact. energy: -0.324 local terms energy: -98.188388 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -11.934 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: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -495.259858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.259858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345547 (E_RNA) where: Base-Base interactions energy: -332.641 where: short stacking energy: -158.136 Base-Backbone interact. energy: -1.174 local terms energy: -161.530347 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.086 (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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -477.363204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.363204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.379934 (E_RNA) where: Base-Base interactions energy: -323.432 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.006 local terms energy: -153.942525 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -470.508987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.508987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.564828 (E_RNA) where: Base-Base interactions energy: -319.492 where: short stacking energy: -143.562 Base-Backbone interact. energy: -0.109 local terms energy: -150.963689 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.056 (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: 403 Temperature: 1.050000 Total energy: -455.438720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.438720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.440380 (E_RNA) where: Base-Base interactions energy: -312.252 where: short stacking energy: -135.278 Base-Backbone interact. energy: -0.220 local terms energy: -142.968088 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.002 (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: 403 Temperature: 1.100000 Total energy: -445.927542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.927542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.972570 (E_RNA) where: Base-Base interactions energy: -296.741 where: short stacking energy: -137.298 Base-Backbone interact. energy: -0.344 local terms energy: -148.886977 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. 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: -385.346536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.346536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.393814 (E_RNA) where: Base-Base interactions energy: -267.484 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.231 local terms energy: -117.679033 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.047 (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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -370.123326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.123326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.279925 (E_RNA) where: Base-Base interactions energy: -244.562 where: short stacking energy: -117.802 Base-Backbone interact. energy: -0.113 local terms energy: -125.604181 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -326.175898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.175898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.271725 (E_RNA) where: Base-Base interactions energy: -218.467 where: short stacking energy: -103.676 Base-Backbone interact. energy: -0.072 local terms energy: -107.732151 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.096 (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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -284.079988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.079988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.176638 (E_RNA) where: Base-Base interactions energy: -187.727 where: short stacking energy: -91.303 Base-Backbone interact. energy: -0.805 local terms energy: -95.644419 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -20.746 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: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -270.841873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.841873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.061997 (E_RNA) where: Base-Base interactions energy: -172.644 where: short stacking energy: -72.756 Base-Backbone interact. energy: -0.061 local terms energy: -98.356938 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -486.850426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.850426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.948593 (E_RNA) where: Base-Base interactions energy: -334.499 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.083 local terms energy: -152.366371 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.098 (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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -481.245878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.245878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.410077 (E_RNA) where: Base-Base interactions energy: -330.035 where: short stacking energy: -144.346 Base-Backbone interact. energy: -0.002 local terms energy: -151.373057 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.164 (S_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: 404 Temperature: 1.000000 Total energy: -480.202099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.202099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.249963 (E_RNA) where: Base-Base interactions energy: -330.903 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.026 local terms energy: -149.320481 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.048 (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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -463.876580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.876580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.929213 (E_RNA) where: Base-Base interactions energy: -310.330 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.044 local terms energy: -153.554502 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -454.873297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.873297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.888189 (E_RNA) where: Base-Base interactions energy: -320.280 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.017 local terms energy: -134.591171 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. 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: -395.831094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.831094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.854792 (E_RNA) where: Base-Base interactions energy: -270.646 where: short stacking energy: -118.605 Base-Backbone interact. energy: -0.309 local terms energy: -124.899995 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -371.664901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.664901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.956733 (E_RNA) where: Base-Base interactions energy: -254.972 where: short stacking energy: -118.073 Base-Backbone interact. energy: 0.290 local terms energy: -117.275102 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -341.929621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.929621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.943268 (E_RNA) where: Base-Base interactions energy: -217.589 where: short stacking energy: -102.521 Base-Backbone interact. energy: -0.458 local terms energy: -123.895332 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.014 (S_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: 404 Temperature: 1.300000 Total energy: -309.337018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.337018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.364550 (E_RNA) where: Base-Base interactions energy: -216.408 where: short stacking energy: -98.113 Base-Backbone interact. energy: 0.059 local terms energy: -93.014895 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -2.125 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.028 (S_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: 404 Temperature: 1.350000 Total energy: -262.255493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.255493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.984390 (E_RNA) where: Base-Base interactions energy: -159.232 where: short stacking energy: -73.856 Base-Backbone interact. energy: -0.649 local terms energy: -103.103588 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -17.753 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: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -491.908048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.908048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908048 (E_RNA) where: Base-Base interactions energy: -337.702 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.547 local terms energy: -153.658150 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -481.148521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.148521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.215142 (E_RNA) where: Base-Base interactions energy: -328.719 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.133 local terms energy: -152.363289 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.067 (S_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: 405 Temperature: 1.000000 Total energy: -467.538779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.538779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.573639 (E_RNA) where: Base-Base interactions energy: -324.432 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.530 local terms energy: -142.611431 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.035 (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: 405 Temperature: 1.050000 Total energy: -469.288380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.288380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.436283 (E_RNA) where: Base-Base interactions energy: -320.308 where: short stacking energy: -152.286 Base-Backbone interact. energy: -0.059 local terms energy: -149.069890 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -427.471943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.471943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.536272 (E_RNA) where: Base-Base interactions energy: -294.801 where: short stacking energy: -138.593 Base-Backbone interact. energy: 0.017 local terms energy: -132.752240 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. 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: -395.049294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.049294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100534 (E_RNA) where: Base-Base interactions energy: -266.197 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.152 local terms energy: -128.750707 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. 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: -394.122777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.122777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.154224 (E_RNA) where: Base-Base interactions energy: -274.088 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.201 local terms energy: -119.865344 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.031 (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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -344.416277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.416277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555344 (E_RNA) where: Base-Base interactions energy: -236.272 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.283 local terms energy: -108.566144 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.139 (S_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: -309.044475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.044475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.542292 (E_RNA) where: Base-Base interactions energy: -203.241 where: short stacking energy: -96.182 Base-Backbone interact. energy: -1.330 local terms energy: -104.971698 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.498 (S_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: 405 Temperature: 1.350000 Total energy: -272.102068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.102068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.666125 (E_RNA) where: Base-Base interactions energy: -179.164 where: short stacking energy: -78.757 Base-Backbone interact. energy: -0.512 local terms energy: -92.989620 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -16.781 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -496.842270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.842270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.880099 (E_RNA) where: Base-Base interactions energy: -336.658 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.007 local terms energy: -160.214993 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.038 (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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -480.178113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.178113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.178113 (E_RNA) where: Base-Base interactions energy: -322.972 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.812 local terms energy: -156.393911 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -478.348380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.348380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.380373 (E_RNA) where: Base-Base interactions energy: -330.151 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.094 local terms energy: -148.135423 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: -473.350780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.350780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.485001 (E_RNA) where: Base-Base interactions energy: -320.920 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.275 local terms energy: -152.290447 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.134 (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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -452.894749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.894749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.918504 (E_RNA) where: Base-Base interactions energy: -306.630 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.102 local terms energy: -146.186068 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. 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: -410.760617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.760617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.856072 (E_RNA) where: Base-Base interactions energy: -275.867 where: short stacking energy: -124.596 Base-Backbone interact. energy: 2.073 local terms energy: -137.061726 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -396.296681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.296681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.308882 (E_RNA) where: Base-Base interactions energy: -274.919 where: short stacking energy: -126.972 Base-Backbone interact. energy: -0.183 local terms energy: -121.206655 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.012 (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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -337.719304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.719304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.834195 (E_RNA) where: Base-Base interactions energy: -223.496 where: short stacking energy: -98.891 Base-Backbone interact. energy: 0.804 local terms energy: -115.142259 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.115 (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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -287.661095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.661095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.803015 (E_RNA) where: Base-Base interactions energy: -169.149 where: short stacking energy: -85.794 Base-Backbone interact. energy: -0.727 local terms energy: -117.927677 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.142 (S_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: -294.198160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.198160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.289143 (E_RNA) where: Base-Base interactions energy: -205.678 where: short stacking energy: -81.510 Base-Backbone interact. energy: 0.504 local terms energy: -89.114725 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 0.091 (S_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: 407 Temperature: 0.900000 Total energy: -491.159558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.159558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.197649 (E_RNA) where: Base-Base interactions energy: -335.522 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.081 local terms energy: -155.595535 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.038 (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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -483.040970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.040970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.121311 (E_RNA) where: Base-Base interactions energy: -329.142 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.171 local terms energy: -153.808694 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -480.430337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.430337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.430337 (E_RNA) where: Base-Base interactions energy: -324.027 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.013 local terms energy: -156.390412 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -456.319478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.319478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.357633 (E_RNA) where: Base-Base interactions energy: -320.474 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.307 local terms energy: -135.575907 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -452.367277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.407665 (E_RNA) where: Base-Base interactions energy: -299.715 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.021 local terms energy: -152.671799 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -389.579095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.579095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.708624 (E_RNA) where: Base-Base interactions energy: -269.300 where: short stacking energy: -125.552 Base-Backbone interact. energy: -0.290 local terms energy: -120.117878 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -392.085644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.085644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.309233 (E_RNA) where: Base-Base interactions energy: -257.842 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.550 local terms energy: -133.917166 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -31.238 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -344.025440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.025440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.187112 (E_RNA) where: Base-Base interactions energy: -230.116 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.485 local terms energy: -113.586474 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.162 (S_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: 407 Temperature: 1.300000 Total energy: -283.899752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.899752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.115455 (E_RNA) where: Base-Base interactions energy: -178.188 where: short stacking energy: -81.531 Base-Backbone interact. energy: -0.313 local terms energy: -105.614077 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -22.821 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -282.665600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.665600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.949437 (E_RNA) where: Base-Base interactions energy: -188.603 where: short stacking energy: -92.792 Base-Backbone interact. energy: -0.003 local terms energy: -94.343665 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.284 (S_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: 408 Temperature: 0.900000 Total energy: -492.406685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.406685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.551159 (E_RNA) where: Base-Base interactions energy: -333.435 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.634 local terms energy: -158.481951 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.144 (S_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: 408 Temperature: 0.950000 Total energy: -488.514368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.514368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.515115 (E_RNA) where: Base-Base interactions energy: -327.280 where: short stacking energy: -140.148 Base-Backbone interact. energy: -0.005 local terms energy: -161.230334 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. 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: -470.044055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.044055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.062645 (E_RNA) where: Base-Base interactions energy: -316.396 where: short stacking energy: -150.322 Base-Backbone interact. energy: 1.173 local terms energy: -154.839102 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -473.215662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.215662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.296858 (E_RNA) where: Base-Base interactions energy: -327.862 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.335 local terms energy: -145.100289 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -433.314256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.314256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.636391 (E_RNA) where: Base-Base interactions energy: -296.415 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.214 local terms energy: -137.007256 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -398.483468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.483468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.599683 (E_RNA) where: Base-Base interactions energy: -272.424 where: short stacking energy: -116.924 Base-Backbone interact. energy: -0.246 local terms energy: -125.930292 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. 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: -408.113671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.113671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.146788 (E_RNA) where: Base-Base interactions energy: -284.668 where: short stacking energy: -123.819 Base-Backbone interact. energy: -0.103 local terms energy: -123.376030 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -348.210711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.210711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.215022 (E_RNA) where: Base-Base interactions energy: -237.557 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.091 local terms energy: -110.566449 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 0.004 (S_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: 408 Temperature: 1.300000 Total energy: -286.405153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.405153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.579821 (E_RNA) where: Base-Base interactions energy: -184.555 where: short stacking energy: -82.979 Base-Backbone interact. energy: -0.590 local terms energy: -101.435294 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.175 (S_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: 408 Temperature: 1.350000 Total energy: -338.102675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.102675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.415370 (E_RNA) where: Base-Base interactions energy: -218.945 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.714 local terms energy: -118.756724 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.313 (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: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -489.043746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.043746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.091701 (E_RNA) where: Base-Base interactions energy: -331.614 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.305 local terms energy: -157.172185 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -464.547434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.547434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.597329 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -142.091 Base-Backbone interact. energy: -0.197 local terms energy: -145.508119 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.050 (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: 409 Temperature: 1.000000 Total energy: -475.314658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.314658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.331599 (E_RNA) where: Base-Base interactions energy: -317.875 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.603 local terms energy: -156.854203 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.017 (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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -450.219427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.219427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.309119 (E_RNA) where: Base-Base interactions energy: -312.888 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.100 local terms energy: -137.320923 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. 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: -460.354079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.354079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.598901 (E_RNA) where: Base-Base interactions energy: -314.018 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.684 local terms energy: -145.896481 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.245 (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: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -393.659721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.659721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.815042 (E_RNA) where: Base-Base interactions energy: -264.896 where: short stacking energy: -117.908 Base-Backbone interact. energy: -0.781 local terms energy: -128.138407 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.155 (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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -403.605216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.605216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.745498 (E_RNA) where: Base-Base interactions energy: -270.165 where: short stacking energy: -123.997 Base-Backbone interact. energy: -0.808 local terms energy: -132.771957 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -378.305601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.305601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.402642 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -109.828 Base-Backbone interact. energy: -0.226 local terms energy: -121.186199 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -26.149 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: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -265.584328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.584328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.609755 (E_RNA) where: Base-Base interactions energy: -177.568 where: short stacking energy: -83.951 Base-Backbone interact. energy: -1.534 local terms energy: -86.507126 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 0.025 (S_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: 409 Temperature: 1.350000 Total energy: -303.302507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.302507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.311404 (E_RNA) where: Base-Base interactions energy: -208.137 where: short stacking energy: -87.159 Base-Backbone interact. energy: -0.265 local terms energy: -94.909129 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.009 (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: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -489.617946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.617946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.619227 (E_RNA) where: Base-Base interactions energy: -332.070 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.009 local terms energy: -157.540802 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.001 (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: 410 Temperature: 0.950000 Total energy: -482.493452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.493452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.509072 (E_RNA) where: Base-Base interactions energy: -332.268 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.690 local terms energy: -149.551264 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.016 (S_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: 410 Temperature: 1.000000 Total energy: -472.226175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.226175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.296665 (E_RNA) where: Base-Base interactions energy: -324.366 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.595 local terms energy: -147.335226 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 0.070 (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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -473.978663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.978663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.041661 (E_RNA) where: Base-Base interactions energy: -324.035 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.292 local terms energy: -149.714494 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.063 (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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -441.766857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.766857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.804165 (E_RNA) where: Base-Base interactions energy: -300.983 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.247 local terms energy: -140.573875 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -410.570854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.570854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.636178 (E_RNA) where: Base-Base interactions energy: -285.699 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.080 local terms energy: -124.856960 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -38.561 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: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -388.580188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.580188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.605122 (E_RNA) where: Base-Base interactions energy: -258.171 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.175 local terms energy: -130.259771 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -345.625040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.625040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.724856 (E_RNA) where: Base-Base interactions energy: -226.585 where: short stacking energy: -106.313 Base-Backbone interact. energy: -0.098 local terms energy: -119.042680 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -24.623 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -302.104922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.104922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.196722 (E_RNA) where: Base-Base interactions energy: -215.010 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.370 local terms energy: -86.816174 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -301.066701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.066701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.140660 (E_RNA) where: Base-Base interactions energy: -199.822 where: short stacking energy: -85.189 Base-Backbone interact. energy: 2.677 local terms energy: -103.995429 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.074 (S_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: 411 Temperature: 0.900000 Total energy: -486.869067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.869067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.951975 (E_RNA) where: Base-Base interactions energy: -332.760 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.068 local terms energy: -154.124460 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.083 (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: 411 Temperature: 0.950000 Total energy: -486.477408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.477408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.480927 (E_RNA) where: Base-Base interactions energy: -339.180 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.221 local terms energy: -147.080410 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.004 (S_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: 411 Temperature: 1.000000 Total energy: -470.258241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.258241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.513524 (E_RNA) where: Base-Base interactions energy: -327.128 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.618 local terms energy: -142.767861 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.255 (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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -457.859449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.859449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.995618 (E_RNA) where: Base-Base interactions energy: -314.578 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.078 local terms energy: -143.339290 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -464.033457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.033457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.251647 (E_RNA) where: Base-Base interactions energy: -326.492 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.018 local terms energy: -137.742435 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -399.500776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.500776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.545662 (E_RNA) where: Base-Base interactions energy: -265.925 where: short stacking energy: -114.981 Base-Backbone interact. energy: 0.513 local terms energy: -134.132982 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -387.496091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.496091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.547667 (E_RNA) where: Base-Base interactions energy: -263.982 where: short stacking energy: -118.299 Base-Backbone interact. energy: -0.303 local terms energy: -123.263233 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.052 (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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -358.782100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.782100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.925524 (E_RNA) where: Base-Base interactions energy: -243.494 where: short stacking energy: -112.681 Base-Backbone interact. energy: -0.234 local terms energy: -115.197483 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.143 (S_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: -321.536067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.536067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.714721 (E_RNA) where: Base-Base interactions energy: -212.903 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.048 local terms energy: -108.763439 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.179 (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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -304.576550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.576550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.728457 (E_RNA) where: Base-Base interactions energy: -205.180 where: short stacking energy: -91.613 Base-Backbone interact. energy: -1.440 local terms energy: -98.108141 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.152 (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: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -484.772352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.772352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.774696 (E_RNA) where: Base-Base interactions energy: -336.864 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.018 local terms energy: -147.892504 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -481.807439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.807439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.831407 (E_RNA) where: Base-Base interactions energy: -330.257 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.013 local terms energy: -151.562380 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.024 (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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -462.476927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.476927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.548718 (E_RNA) where: Base-Base interactions energy: -327.864 where: short stacking energy: -139.471 Base-Backbone interact. energy: -0.101 local terms energy: -134.583595 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -470.071278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.071278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.343534 (E_RNA) where: Base-Base interactions energy: -329.359 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.003 local terms energy: -140.981796 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.272 (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: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -473.808592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.808592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.814125 (E_RNA) where: Base-Base interactions energy: -315.519 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.006 local terms energy: -158.289339 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.006 (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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -396.198810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.198810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.328808 (E_RNA) where: Base-Base interactions energy: -277.929 where: short stacking energy: -131.757 Base-Backbone interact. energy: -0.665 local terms energy: -117.734364 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. 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: -421.336272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.336272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.391312 (E_RNA) where: Base-Base interactions energy: -299.503 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.200 local terms energy: -121.688803 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.055 (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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -275.612004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.612004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.960333 (E_RNA) where: Base-Base interactions energy: -174.718 where: short stacking energy: -82.498 Base-Backbone interact. energy: -0.084 local terms energy: -101.158781 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 0.348 (S_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: 412 Temperature: 1.300000 Total energy: -349.360744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.360744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.668298 (E_RNA) where: Base-Base interactions energy: -229.956 where: short stacking energy: -112.167 Base-Backbone interact. energy: -0.004 local terms energy: -119.708339 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -34.568 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -314.551935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.551935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.854437 (E_RNA) where: Base-Base interactions energy: -199.590 where: short stacking energy: -105.326 Base-Backbone interact. energy: -1.231 local terms energy: -114.033492 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -20.630 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: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -483.108756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.108756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.189679 (E_RNA) where: Base-Base interactions energy: -342.125 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.013 local terms energy: -141.051872 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.081 (S_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: 413 Temperature: 0.950000 Total energy: -473.234583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.234583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.234583 (E_RNA) where: Base-Base interactions energy: -328.537 where: short stacking energy: -144.303 Base-Backbone interact. energy: -0.100 local terms energy: -144.598174 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -470.976548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.976548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.057819 (E_RNA) where: Base-Base interactions energy: -322.273 where: short stacking energy: -141.520 Base-Backbone interact. energy: -0.174 local terms energy: -148.610343 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 0.081 (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: 413 Temperature: 1.050000 Total energy: -464.376579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.376579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.391317 (E_RNA) where: Base-Base interactions energy: -323.424 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.868 local terms energy: -140.100262 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -466.404611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.404611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.593093 (E_RNA) where: Base-Base interactions energy: -324.415 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.326 local terms energy: -141.852134 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. 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: -409.205386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.205386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.226354 (E_RNA) where: Base-Base interactions energy: -278.118 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.120 local terms energy: -130.988533 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.021 (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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -382.151086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.151086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.565255 (E_RNA) where: Base-Base interactions energy: -251.266 where: short stacking energy: -126.657 Base-Backbone interact. energy: 0.038 local terms energy: -131.337271 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -387.087756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.087756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.242079 (E_RNA) where: Base-Base interactions energy: -262.637 where: short stacking energy: -117.482 Base-Backbone interact. energy: -0.283 local terms energy: -124.322049 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -274.783875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.783875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.813853 (E_RNA) where: Base-Base interactions energy: -182.582 where: short stacking energy: -85.615 Base-Backbone interact. energy: -1.088 local terms energy: -91.144441 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.030 (S_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: 413 Temperature: 1.350000 Total energy: -290.082417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.082417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.119415 (E_RNA) where: Base-Base interactions energy: -178.113 where: short stacking energy: -83.120 Base-Backbone interact. energy: 1.499 local terms energy: -113.504659 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -495.046367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.046367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.078949 (E_RNA) where: Base-Base interactions energy: -337.443 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.488 local terms energy: -157.147715 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.033 (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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -474.963784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.963784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.077979 (E_RNA) where: Base-Base interactions energy: -319.322 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.052 local terms energy: -155.704287 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.114 (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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -475.990000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.990000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.114249 (E_RNA) where: Base-Base interactions energy: -325.451 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.043 local terms energy: -150.621055 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -463.449249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.449249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.724944 (E_RNA) where: Base-Base interactions energy: -317.195 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.479 local terms energy: -146.051489 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.276 (S_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: -411.398656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.398656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.432525 (E_RNA) where: Base-Base interactions energy: -278.502 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.043 local terms energy: -132.887754 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.034 (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: 414 Temperature: 1.150000 Total energy: -443.288676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.288676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.557962 (E_RNA) where: Base-Base interactions energy: -312.842 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.371 local terms energy: -130.345304 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.269 (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: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -389.162117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.162117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.226348 (E_RNA) where: Base-Base interactions energy: -257.597 where: short stacking energy: -113.634 Base-Backbone interact. energy: -0.472 local terms energy: -131.157000 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -330.990774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.990774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.031616 (E_RNA) where: Base-Base interactions energy: -216.973 where: short stacking energy: -91.506 Base-Backbone interact. energy: -0.693 local terms energy: -113.365520 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.041 (S_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: 414 Temperature: 1.300000 Total energy: -306.908912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.908912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.947336 (E_RNA) where: Base-Base interactions energy: -195.418 where: short stacking energy: -88.848 Base-Backbone interact. energy: 0.335 local terms energy: -111.865147 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.038 (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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -278.934691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.934691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.084939 (E_RNA) where: Base-Base interactions energy: -177.067 where: short stacking energy: -76.383 Base-Backbone interact. energy: -0.610 local terms energy: -101.408492 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -489.723127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.723127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.723936 (E_RNA) where: Base-Base interactions energy: -338.943 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.004 local terms energy: -150.777038 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.001 (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: 415 Temperature: 0.950000 Total energy: -477.415971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.415971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.565326 (E_RNA) where: Base-Base interactions energy: -323.463 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.130 local terms energy: -153.971865 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -476.906106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.906106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.906676 (E_RNA) where: Base-Base interactions energy: -322.203 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.005 local terms energy: -154.699104 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -460.177570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.177570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.213382 (E_RNA) where: Base-Base interactions energy: -308.566 where: short stacking energy: -142.304 Base-Backbone interact. energy: -1.185 local terms energy: -150.462870 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.036 (S_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: -416.752828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.752828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.877696 (E_RNA) where: Base-Base interactions energy: -283.590 where: short stacking energy: -136.721 Base-Backbone interact. energy: 0.879 local terms energy: -134.166742 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.125 (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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -411.542550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.542550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.737534 (E_RNA) where: Base-Base interactions energy: -286.025 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.343 local terms energy: -125.369352 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -36.310 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: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -399.175042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.175042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.238039 (E_RNA) where: Base-Base interactions energy: -269.868 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.351 local terms energy: -129.018826 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.063 (S_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: 415 Temperature: 1.250000 Total energy: -333.016715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.016715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.185472 (E_RNA) where: Base-Base interactions energy: -224.784 where: short stacking energy: -108.298 Base-Backbone interact. energy: -0.345 local terms energy: -108.056104 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.169 (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: 415 Temperature: 1.300000 Total energy: -318.197428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.197428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.618440 (E_RNA) where: Base-Base interactions energy: -202.278 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.294 local terms energy: -116.046287 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -307.936643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.936643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.763333 (E_RNA) where: Base-Base interactions energy: -214.977 where: short stacking energy: -97.545 Base-Backbone interact. energy: -0.526 local terms energy: -93.260428 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -18.459 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: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -495.323067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.323067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.338966 (E_RNA) where: Base-Base interactions energy: -339.747 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.149 local terms energy: -155.443508 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.016 (S_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: 416 Temperature: 0.950000 Total energy: -482.973363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.973363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.088375 (E_RNA) where: Base-Base interactions energy: -332.073 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.004 local terms energy: -151.011403 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.115 (S_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: 416 Temperature: 1.000000 Total energy: -474.134274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.134274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.165191 (E_RNA) where: Base-Base interactions energy: -322.549 where: short stacking energy: -151.227 Base-Backbone interact. energy: 0.613 local terms energy: -152.229216 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.031 (S_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: 416 Temperature: 1.050000 Total energy: -464.127545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.127545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.139578 (E_RNA) where: Base-Base interactions energy: -319.089 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.017 local terms energy: -145.033719 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -416.409167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.409167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.414120 (E_RNA) where: Base-Base interactions energy: -286.031 where: short stacking energy: -126.305 Base-Backbone interact. energy: -0.033 local terms energy: -130.350601 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.005 (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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -407.158633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.158633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.250093 (E_RNA) where: Base-Base interactions energy: -288.176 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.040 local terms energy: -119.033955 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -396.934889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.934889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.942462 (E_RNA) where: Base-Base interactions energy: -269.923 where: short stacking energy: -124.339 Base-Backbone interact. energy: -0.249 local terms energy: -126.770697 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.008 (S_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: 416 Temperature: 1.250000 Total energy: -327.566160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.566160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.653584 (E_RNA) where: Base-Base interactions energy: -216.621 where: short stacking energy: -93.426 Base-Backbone interact. energy: -0.304 local terms energy: -110.728867 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.087 (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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -324.258754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.258754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.371848 (E_RNA) where: Base-Base interactions energy: -214.689 where: short stacking energy: -99.849 Base-Backbone interact. energy: -0.630 local terms energy: -109.052412 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -308.547627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.547627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.016036 (E_RNA) where: Base-Base interactions energy: -204.377 where: short stacking energy: -97.816 Base-Backbone interact. energy: 0.784 local terms energy: -105.423337 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.468 (S_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: 417 Temperature: 0.900000 Total energy: -492.522508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.522508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.598265 (E_RNA) where: Base-Base interactions energy: -339.146 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.013 local terms energy: -153.439114 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.076 (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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -486.011330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.011330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.192429 (E_RNA) where: Base-Base interactions energy: -327.257 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.868 local terms energy: -158.066797 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -45.998 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: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -472.690114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.690114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.765137 (E_RNA) where: Base-Base interactions energy: -319.253 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.336 local terms energy: -153.175772 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.075 (S_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: 417 Temperature: 1.050000 Total energy: -474.946073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.946073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.070414 (E_RNA) where: Base-Base interactions energy: -323.625 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.228 local terms energy: -151.217621 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.124 (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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -419.062208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.062208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.062208 (E_RNA) where: Base-Base interactions energy: -281.977 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.032 local terms energy: -137.052419 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -410.492807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.492807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.796805 (E_RNA) where: Base-Base interactions energy: -283.076 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.252 local terms energy: -127.468860 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.304 (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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -397.294090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.294090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.309322 (E_RNA) where: Base-Base interactions energy: -266.291 where: short stacking energy: -120.790 Base-Backbone interact. energy: -0.114 local terms energy: -130.904501 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -346.392868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.392868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.445150 (E_RNA) where: Base-Base interactions energy: -236.443 where: short stacking energy: -117.095 Base-Backbone interact. energy: 0.120 local terms energy: -110.122224 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.052 (S_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: 417 Temperature: 1.300000 Total energy: -289.818354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.818354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.869371 (E_RNA) where: Base-Base interactions energy: -176.459 where: short stacking energy: -78.937 Base-Backbone interact. energy: -0.831 local terms energy: -112.578730 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -272.057572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.057572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.080287 (E_RNA) where: Base-Base interactions energy: -181.072 where: short stacking energy: -74.532 Base-Backbone interact. energy: -0.494 local terms energy: -90.514529 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. 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: -493.558343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.558343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.564379 (E_RNA) where: Base-Base interactions energy: -341.085 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.010 local terms energy: -152.469488 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.006 (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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -488.722513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.722513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.768829 (E_RNA) where: Base-Base interactions energy: -336.541 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.009 local terms energy: -152.218292 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.046 (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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -482.044170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.044170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.086187 (E_RNA) where: Base-Base interactions energy: -323.558 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.111 local terms energy: -158.416869 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.042 (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: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -453.755355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.755355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.852587 (E_RNA) where: Base-Base interactions energy: -315.755 where: short stacking energy: -139.403 Base-Backbone interact. energy: -0.026 local terms energy: -138.071381 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -42.840 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: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -414.933124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.933124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.025061 (E_RNA) where: Base-Base interactions energy: -284.416 where: short stacking energy: -134.885 Base-Backbone interact. energy: -0.214 local terms energy: -130.395206 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. 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: -410.361665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.361665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.518490 (E_RNA) where: Base-Base interactions energy: -269.565 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.129 local terms energy: -140.825026 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. 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: -399.038121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.038121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.061765 (E_RNA) where: Base-Base interactions energy: -278.605 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.152 local terms energy: -120.305132 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.024 (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: 418 Temperature: 1.250000 Total energy: -340.273150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.273150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.604008 (E_RNA) where: Base-Base interactions energy: -225.812 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.496 local terms energy: -114.295742 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -316.544177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.544177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.631942 (E_RNA) where: Base-Base interactions energy: -219.143 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.182 local terms energy: -97.307062 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.088 (S_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: 418 Temperature: 1.350000 Total energy: -287.433433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.433433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.581181 (E_RNA) where: Base-Base interactions energy: -179.711 where: short stacking energy: -84.780 Base-Backbone interact. energy: -0.162 local terms energy: -107.708036 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.148 (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: 419 Temperature: 0.900000 Total energy: -494.061321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.061321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.084717 (E_RNA) where: Base-Base interactions energy: -334.013 where: short stacking energy: -152.332 Base-Backbone interact. energy: 0.031 local terms energy: -160.103497 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.023 (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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -485.982077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.025232 (E_RNA) where: Base-Base interactions energy: -328.267 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.065 local terms energy: -157.693849 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.043 (S_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: 419 Temperature: 1.000000 Total energy: -471.813182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.813182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.910192 (E_RNA) where: Base-Base interactions energy: -322.568 where: short stacking energy: -145.657 Base-Backbone interact. energy: -0.126 local terms energy: -149.215964 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -42.616 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: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -466.475407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.475407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.569877 (E_RNA) where: Base-Base interactions energy: -323.359 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.011 local terms energy: -143.200447 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.094 (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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -444.494111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.494111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.496877 (E_RNA) where: Base-Base interactions energy: -314.070 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.037 local terms energy: -130.389594 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.003 (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: 419 Temperature: 1.150000 Total energy: -407.342503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.342503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.342909 (E_RNA) where: Base-Base interactions energy: -276.656 where: short stacking energy: -123.365 Base-Backbone interact. energy: -0.966 local terms energy: -129.720950 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -403.614684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.614684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.860292 (E_RNA) where: Base-Base interactions energy: -279.262 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.121 local terms energy: -124.477490 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -327.712416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.712416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.898471 (E_RNA) where: Base-Base interactions energy: -214.153 where: short stacking energy: -99.165 Base-Backbone interact. energy: -0.591 local terms energy: -113.153727 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.186 (S_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: 419 Temperature: 1.300000 Total energy: -309.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.086407 (E_RNA) where: Base-Base interactions energy: -203.715 where: short stacking energy: -90.721 Base-Backbone interact. energy: -1.074 local terms energy: -105.298164 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.150 (S_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: 419 Temperature: 1.350000 Total energy: -278.784338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.784338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.142918 (E_RNA) where: Base-Base interactions energy: -181.915 where: short stacking energy: -79.795 Base-Backbone interact. energy: -0.957 local terms energy: -96.270110 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -13.559 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -492.641192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.641192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.731824 (E_RNA) where: Base-Base interactions energy: -340.422 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.363 local terms energy: -151.947122 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.091 (S_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: 420 Temperature: 0.950000 Total energy: -481.431266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.431266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.507933 (E_RNA) where: Base-Base interactions energy: -324.903 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.787 local terms energy: -155.818050 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.077 (S_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: 420 Temperature: 1.000000 Total energy: -477.293769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.293769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.304115 (E_RNA) where: Base-Base interactions energy: -333.098 where: short stacking energy: -156.707 Base-Backbone interact. energy: 0.038 local terms energy: -144.243538 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -453.340427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.340427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.668119 (E_RNA) where: Base-Base interactions energy: -317.486 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.874 local terms energy: -135.308348 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -40.991 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: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -452.935134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.935134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.995503 (E_RNA) where: Base-Base interactions energy: -303.673 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.009 local terms energy: -149.312758 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -449.262430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.262430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.263067 (E_RNA) where: Base-Base interactions energy: -308.911 where: short stacking energy: -137.554 Base-Backbone interact. energy: -0.330 local terms energy: -140.022683 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -391.980428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.980428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.019543 (E_RNA) where: Base-Base interactions energy: -264.030 where: short stacking energy: -107.183 Base-Backbone interact. energy: 0.153 local terms energy: -128.142494 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -326.740049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.740049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.800248 (E_RNA) where: Base-Base interactions energy: -227.594 where: short stacking energy: -108.609 Base-Backbone interact. energy: 0.027 local terms energy: -99.233016 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.060 (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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -304.609996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.609996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.840322 (E_RNA) where: Base-Base interactions energy: -199.772 where: short stacking energy: -89.506 Base-Backbone interact. energy: -0.456 local terms energy: -104.612405 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.230 (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: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -312.430121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.430121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.772385 (E_RNA) where: Base-Base interactions energy: -216.803 where: short stacking energy: -91.600 Base-Backbone interact. energy: -0.492 local terms energy: -95.476642 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.342 (S_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: 421 Temperature: 0.900000 Total energy: -484.279728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.279728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.367508 (E_RNA) where: Base-Base interactions energy: -334.901 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.833 local terms energy: -148.633671 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.088 (S_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: 421 Temperature: 0.950000 Total energy: -479.260128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.260128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.260696 (E_RNA) where: Base-Base interactions energy: -324.596 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.188 local terms energy: -154.476576 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.001 (S_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: 421 Temperature: 1.000000 Total energy: -478.135161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.135161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.208720 (E_RNA) where: Base-Base interactions energy: -333.270 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.060 local terms energy: -144.878650 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.074 (S_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: 421 Temperature: 1.050000 Total energy: -463.039833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.039833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.068615 (E_RNA) where: Base-Base interactions energy: -306.806 where: short stacking energy: -138.300 Base-Backbone interact. energy: -0.008 local terms energy: -156.254967 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.029 (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: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -459.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.790648 (E_RNA) where: Base-Base interactions energy: -322.427 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.330 local terms energy: -137.033764 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -429.003158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.003158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.076117 (E_RNA) where: Base-Base interactions energy: -286.896 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.766 local terms energy: -141.413831 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -430.350641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.350641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.398450 (E_RNA) where: Base-Base interactions energy: -299.420 where: short stacking energy: -132.671 Base-Backbone interact. energy: -0.078 local terms energy: -130.900574 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -315.555385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.555385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.563122 (E_RNA) where: Base-Base interactions energy: -209.604 where: short stacking energy: -96.836 Base-Backbone interact. energy: 0.239 local terms energy: -106.198183 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -318.357551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.357551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.359896 (E_RNA) where: Base-Base interactions energy: -210.039 where: short stacking energy: -96.438 Base-Backbone interact. energy: -0.356 local terms energy: -107.964979 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.002 (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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -313.296294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.296294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.445560 (E_RNA) where: Base-Base interactions energy: -221.874 where: short stacking energy: -87.318 Base-Backbone interact. energy: -0.490 local terms energy: -91.081750 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -496.688187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.688187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.860404 (E_RNA) where: Base-Base interactions energy: -338.240 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.036 local terms energy: -158.584158 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.172 (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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -478.227608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.227608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.414126 (E_RNA) where: Base-Base interactions energy: -327.284 where: short stacking energy: -157.086 Base-Backbone interact. energy: -1.085 local terms energy: -150.045313 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -470.588575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.588575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.759494 (E_RNA) where: Base-Base interactions energy: -321.943 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.014 local terms energy: -148.802915 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.171 (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: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -468.795217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.795217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.795217 (E_RNA) where: Base-Base interactions energy: -318.981 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.051 local terms energy: -149.763121 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -444.737084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.737084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.769672 (E_RNA) where: Base-Base interactions energy: -309.207 where: short stacking energy: -140.177 Base-Backbone interact. energy: 0.122 local terms energy: -135.684135 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.033 (S_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: 422 Temperature: 1.150000 Total energy: -383.398437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.398437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.466677 (E_RNA) where: Base-Base interactions energy: -270.437 where: short stacking energy: -118.626 Base-Backbone interact. energy: -0.197 local terms energy: -112.833129 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.068 (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: 422 Temperature: 1.200000 Total energy: -389.644239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.644239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.692982 (E_RNA) where: Base-Base interactions energy: -267.072 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.626 local terms energy: -121.995053 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -347.918835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.918835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.949881 (E_RNA) where: Base-Base interactions energy: -233.536 where: short stacking energy: -103.378 Base-Backbone interact. energy: -0.736 local terms energy: -113.677826 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.031 (S_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: 422 Temperature: 1.300000 Total energy: -301.583625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.583625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.756068 (E_RNA) where: Base-Base interactions energy: -197.836 where: short stacking energy: -88.137 Base-Backbone interact. energy: -0.823 local terms energy: -103.097654 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -311.904223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.904223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.934899 (E_RNA) where: Base-Base interactions energy: -209.374 where: short stacking energy: -90.547 Base-Backbone interact. energy: -0.042 local terms energy: -102.519616 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -497.231182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.231182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.457500 (E_RNA) where: Base-Base interactions energy: -338.475 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.988 local terms energy: -157.993846 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -476.542458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.542458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.773781 (E_RNA) where: Base-Base interactions energy: -329.722 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.271 local terms energy: -146.780323 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.231 (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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -473.779464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.779464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.905913 (E_RNA) where: Base-Base interactions energy: -319.378 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.079 local terms energy: -154.449082 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -461.857505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.857505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.350463 (E_RNA) where: Base-Base interactions energy: -310.770 where: short stacking energy: -148.201 Base-Backbone interact. energy: -0.502 local terms energy: -151.078470 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -44.902 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -450.542166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.542166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.542166 (E_RNA) where: Base-Base interactions energy: -305.925 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.901 local terms energy: -143.715760 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -418.366838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.366838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.467695 (E_RNA) where: Base-Base interactions energy: -279.013 where: short stacking energy: -129.865 Base-Backbone interact. energy: -1.256 local terms energy: -138.198411 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -397.347507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.347507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.507268 (E_RNA) where: Base-Base interactions energy: -266.226 where: short stacking energy: -126.574 Base-Backbone interact. energy: -0.234 local terms energy: -131.046726 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. 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: -350.814053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.814053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.971617 (E_RNA) where: Base-Base interactions energy: -233.230 where: short stacking energy: -102.498 Base-Backbone interact. energy: -0.139 local terms energy: -117.602203 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.158 (S_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: 423 Temperature: 1.300000 Total energy: -305.342419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.342419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.394929 (E_RNA) where: Base-Base interactions energy: -206.346 where: short stacking energy: -90.712 Base-Backbone interact. energy: -0.198 local terms energy: -98.851162 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.053 (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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -277.256793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.256793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.278627 (E_RNA) where: Base-Base interactions energy: -177.935 where: short stacking energy: -80.541 Base-Backbone interact. energy: -0.468 local terms energy: -98.874958 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.022 (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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -494.443088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.443088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.468912 (E_RNA) where: Base-Base interactions energy: -344.957 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.250 local terms energy: -149.261992 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.026 (S_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: -483.178311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.178311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.492870 (E_RNA) where: Base-Base interactions energy: -326.784 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.000 local terms energy: -156.708026 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. 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: -471.717355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.717355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.776911 (E_RNA) where: Base-Base interactions energy: -323.772 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.003 local terms energy: -148.002249 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.060 (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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -467.888147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.888147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.949093 (E_RNA) where: Base-Base interactions energy: -324.210 where: short stacking energy: -142.306 Base-Backbone interact. energy: -0.190 local terms energy: -143.549077 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.061 (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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -456.789748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.789748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.789748 (E_RNA) where: Base-Base interactions energy: -313.583 where: short stacking energy: -138.986 Base-Backbone interact. energy: 0.258 local terms energy: -143.464745 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -425.167521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.167521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.252649 (E_RNA) where: Base-Base interactions energy: -292.010 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.000 local terms energy: -133.242735 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.085 (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: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -368.047101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.047101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.190766 (E_RNA) where: Base-Base interactions energy: -253.579 where: short stacking energy: -116.982 Base-Backbone interact. energy: -0.009 local terms energy: -114.602614 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -370.296287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.296287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.316742 (E_RNA) where: Base-Base interactions energy: -256.533 where: short stacking energy: -106.742 Base-Backbone interact. energy: -0.220 local terms energy: -113.563597 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -311.987730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.987730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.226245 (E_RNA) where: Base-Base interactions energy: -194.782 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.296 local terms energy: -117.148467 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -21.954 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: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -286.294705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.294705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.440990 (E_RNA) where: Base-Base interactions energy: -182.947 where: short stacking energy: -79.573 Base-Backbone interact. energy: -0.386 local terms energy: -103.107648 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.146 (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: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -490.638411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.638411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.703778 (E_RNA) where: Base-Base interactions energy: -329.761 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.698 local terms energy: -160.244751 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -44.977 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: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -476.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.708325 (E_RNA) where: Base-Base interactions energy: -327.195 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.159 local terms energy: -149.355277 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.197 (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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -467.044463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.044463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.068122 (E_RNA) where: Base-Base interactions energy: -319.540 where: short stacking energy: -145.258 Base-Backbone interact. energy: -1.003 local terms energy: -146.524751 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.024 (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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -440.029445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.029445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.092011 (E_RNA) where: Base-Base interactions energy: -296.153 where: short stacking energy: -134.485 Base-Backbone interact. energy: -0.252 local terms energy: -143.687083 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.063 (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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -462.994089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.994089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.020289 (E_RNA) where: Base-Base interactions energy: -322.480 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.419 local terms energy: -140.121026 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.026 (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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -425.897350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.897350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.097744 (E_RNA) where: Base-Base interactions energy: -298.194 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.162 local terms energy: -127.740864 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.200 (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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -429.473722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.473722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.659958 (E_RNA) where: Base-Base interactions energy: -289.798 where: short stacking energy: -130.630 Base-Backbone interact. energy: -0.548 local terms energy: -139.313906 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -386.192936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.192936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.192936 (E_RNA) where: Base-Base interactions energy: -267.128 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.373 local terms energy: -118.692495 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -320.208066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.208066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.625866 (E_RNA) where: Base-Base interactions energy: -202.794 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.780 local terms energy: -117.052227 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.418 (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: 425 Temperature: 1.350000 Total energy: -304.935322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.935322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.053891 (E_RNA) where: Base-Base interactions energy: -202.692 where: short stacking energy: -91.031 Base-Backbone interact. energy: -0.402 local terms energy: -101.959122 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.119 (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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -489.243240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.243240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.467813 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.221 local terms energy: -153.952574 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -45.413 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -479.312920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.312920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.335408 (E_RNA) where: Base-Base interactions energy: -335.646 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.149 local terms energy: -143.540357 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.022 (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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -473.203277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.203277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.275095 (E_RNA) where: Base-Base interactions energy: -339.622 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.026 local terms energy: -133.626855 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -465.941389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.941389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.029589 (E_RNA) where: Base-Base interactions energy: -317.261 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.553 local terms energy: -148.215445 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -43.281 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. 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: -453.695177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.695177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.865534 (E_RNA) where: Base-Base interactions energy: -311.595 where: short stacking energy: -142.783 Base-Backbone interact. energy: -0.164 local terms energy: -142.107075 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -427.512725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.512725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.581295 (E_RNA) where: Base-Base interactions energy: -298.204 where: short stacking energy: -133.750 Base-Backbone interact. energy: -0.205 local terms energy: -129.172041 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -39.718 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: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -406.079977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.079977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.153228 (E_RNA) where: Base-Base interactions energy: -280.611 where: short stacking energy: -128.716 Base-Backbone interact. energy: -0.648 local terms energy: -124.894335 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.073 (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: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -411.728991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.728991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.833882 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.287 local terms energy: -123.981938 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -321.304885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.304885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.641596 (E_RNA) where: Base-Base interactions energy: -206.559 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.299 local terms energy: -114.783762 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -321.531704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.531704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.629453 (E_RNA) where: Base-Base interactions energy: -197.159 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.312 local terms energy: -124.158019 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.098 (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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -487.507172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.507172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.538998 (E_RNA) where: Base-Base interactions energy: -339.951 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.097 local terms energy: -147.490934 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.032 (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: 427 Temperature: 0.950000 Total energy: -493.263193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.263193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.280057 (E_RNA) where: Base-Base interactions energy: -337.726 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.281 local terms energy: -155.272794 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -479.176775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.176775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.200543 (E_RNA) where: Base-Base interactions energy: -324.460 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.666 local terms energy: -154.074812 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.024 (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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -449.133441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.133441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.133441 (E_RNA) where: Base-Base interactions energy: -306.493 where: short stacking energy: -134.977 Base-Backbone interact. energy: -0.024 local terms energy: -142.616115 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -449.246221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.246221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.398983 (E_RNA) where: Base-Base interactions energy: -309.152 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.107 local terms energy: -140.139296 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -404.555060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.555060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.805176 (E_RNA) where: Base-Base interactions energy: -284.165 where: short stacking energy: -128.090 Base-Backbone interact. energy: -0.993 local terms energy: -119.647089 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -391.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.317315 (E_RNA) where: Base-Base interactions energy: -259.780 where: short stacking energy: -120.544 Base-Backbone interact. energy: -2.793 local terms energy: -128.743944 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.031 (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: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -429.797627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.797627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.886412 (E_RNA) where: Base-Base interactions energy: -292.060 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.244 local terms energy: -137.581726 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.089 (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: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -312.199792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.199792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.226231 (E_RNA) where: Base-Base interactions energy: -216.821 where: short stacking energy: -84.734 Base-Backbone interact. energy: -0.098 local terms energy: -95.307592 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -318.192510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.192510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.218512 (E_RNA) where: Base-Base interactions energy: -211.590 where: short stacking energy: -92.163 Base-Backbone interact. energy: 0.763 local terms energy: -107.391452 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -494.918336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.918336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.086005 (E_RNA) where: Base-Base interactions energy: -336.343 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.022 local terms energy: -158.721274 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.168 (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: 428 Temperature: 0.950000 Total energy: -481.285816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.285816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.302999 (E_RNA) where: Base-Base interactions energy: -331.404 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.289 local terms energy: -149.610106 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -469.517459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.517459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.626465 (E_RNA) where: Base-Base interactions energy: -319.465 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.171 local terms energy: -149.990567 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -471.199589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.199589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.244791 (E_RNA) where: Base-Base interactions energy: -326.849 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.588 local terms energy: -143.807722 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.045 (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: 428 Temperature: 1.100000 Total energy: -455.856059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.856059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.856059 (E_RNA) where: Base-Base interactions energy: -312.695 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.350 local terms energy: -142.810856 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -415.032963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.032963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.083596 (E_RNA) where: Base-Base interactions energy: -279.605 where: short stacking energy: -142.849 Base-Backbone interact. energy: -0.084 local terms energy: -135.395452 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. 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: -397.014896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.014896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.027236 (E_RNA) where: Base-Base interactions energy: -272.684 where: short stacking energy: -117.012 Base-Backbone interact. energy: -1.436 local terms energy: -122.906645 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.012 (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: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -352.715219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.715219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.053385 (E_RNA) where: Base-Base interactions energy: -244.895 where: short stacking energy: -106.204 Base-Backbone interact. energy: 0.040 local terms energy: -108.198618 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -316.040634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.040634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.053007 (E_RNA) where: Base-Base interactions energy: -202.153 where: short stacking energy: -90.822 Base-Backbone interact. energy: -1.098 local terms energy: -112.801422 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -321.348334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.348334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.371609 (E_RNA) where: Base-Base interactions energy: -223.210 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.273 local terms energy: -97.888006 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -484.028873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.028873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.154392 (E_RNA) where: Base-Base interactions energy: -338.356 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.063 local terms energy: -145.735108 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. 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: -488.305625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.305625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.454614 (E_RNA) where: Base-Base interactions energy: -331.782 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.015 local terms energy: -156.657411 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -474.707265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.707265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.754997 (E_RNA) where: Base-Base interactions energy: -327.057 where: short stacking energy: -154.601 Base-Backbone interact. energy: -0.243 local terms energy: -147.454899 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.048 (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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -454.919751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.919751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.030571 (E_RNA) where: Base-Base interactions energy: -309.899 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.013 local terms energy: -145.118289 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -455.191643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.191643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.191643 (E_RNA) where: Base-Base interactions energy: -315.553 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.297 local terms energy: -139.342316 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -449.558815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.558815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.581031 (E_RNA) where: Base-Base interactions energy: -312.084 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.558 local terms energy: -136.938107 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.022 (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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -400.640087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.640087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.656376 (E_RNA) where: Base-Base interactions energy: -287.685 where: short stacking energy: -125.234 Base-Backbone interact. energy: -0.155 local terms energy: -112.816824 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.016 (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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -334.321289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.321289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.366391 (E_RNA) where: Base-Base interactions energy: -226.429 where: short stacking energy: -109.825 Base-Backbone interact. energy: 1.553 local terms energy: -109.490523 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.045 (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: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -334.904509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.904509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.013074 (E_RNA) where: Base-Base interactions energy: -226.250 where: short stacking energy: -95.526 Base-Backbone interact. energy: -0.702 local terms energy: -108.061775 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 0.109 (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: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -278.196108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.196108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.217603 (E_RNA) where: Base-Base interactions energy: -179.096 where: short stacking energy: -81.243 Base-Backbone interact. energy: -0.369 local terms energy: -98.752058 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.021 (S_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: 430 Temperature: 0.900000 Total energy: -489.825314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.825314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.911795 (E_RNA) where: Base-Base interactions energy: -335.103 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.002 local terms energy: -154.806482 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.086 (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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -490.490133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.490133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.536481 (E_RNA) where: Base-Base interactions energy: -338.973 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.099 local terms energy: -151.464225 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.046 (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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -479.204418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.204418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.302422 (E_RNA) where: Base-Base interactions energy: -333.384 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.104 local terms energy: -145.813505 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -459.867731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.867731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.075945 (E_RNA) where: Base-Base interactions energy: -309.976 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.397 local terms energy: -149.703446 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -455.833808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.833808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.857990 (E_RNA) where: Base-Base interactions energy: -308.418 where: short stacking energy: -144.122 Base-Backbone interact. energy: -0.916 local terms energy: -146.523295 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -448.181163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.181163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.310375 (E_RNA) where: Base-Base interactions energy: -318.782 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.009 local terms energy: -129.518983 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.129 (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: 430 Temperature: 1.200000 Total energy: -414.243608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.243608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.567370 (E_RNA) where: Base-Base interactions energy: -294.791 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.276 local terms energy: -119.500698 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -37.182 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: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -306.832665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.832665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.888025 (E_RNA) where: Base-Base interactions energy: -198.479 where: short stacking energy: -80.936 Base-Backbone interact. energy: -0.759 local terms energy: -107.650293 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.055 (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: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -327.234927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.234927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.330614 (E_RNA) where: Base-Base interactions energy: -211.155 where: short stacking energy: -86.437 Base-Backbone interact. energy: -0.524 local terms energy: -115.651312 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.096 (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: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -307.903794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.903794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.021071 (E_RNA) where: Base-Base interactions energy: -202.268 where: short stacking energy: -88.063 Base-Backbone interact. energy: -1.929 local terms energy: -103.824013 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.117 (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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -492.068383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.068383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.092212 (E_RNA) where: Base-Base interactions energy: -334.622 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.138 local terms energy: -157.332758 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.024 (S_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: 431 Temperature: 0.950000 Total energy: -495.454081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.454081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.522881 (E_RNA) where: Base-Base interactions energy: -336.567 where: short stacking energy: -154.894 Base-Backbone interact. energy: 1.289 local terms energy: -160.245211 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.510 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: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -465.994746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.994746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.085838 (E_RNA) where: Base-Base interactions energy: -323.511 where: short stacking energy: -149.978 Base-Backbone interact. energy: -0.292 local terms energy: -142.282830 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.091 (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: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -466.390587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.390587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.509332 (E_RNA) where: Base-Base interactions energy: -317.888 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.829 local terms energy: -147.793119 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -449.762560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.762560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.832530 (E_RNA) where: Base-Base interactions energy: -312.408 where: short stacking energy: -139.068 Base-Backbone interact. energy: -0.374 local terms energy: -137.050897 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. 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: -449.038014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.038014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.131060 (E_RNA) where: Base-Base interactions energy: -317.526 where: short stacking energy: -143.971 Base-Backbone interact. energy: -0.139 local terms energy: -131.466198 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. 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: -380.680106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.680106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.875578 (E_RNA) where: Base-Base interactions energy: -254.365 where: short stacking energy: -122.150 Base-Backbone interact. energy: -0.569 local terms energy: -125.941564 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -31.971 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -375.857290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.857290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.869648 (E_RNA) where: Base-Base interactions energy: -255.812 where: short stacking energy: -114.697 Base-Backbone interact. energy: 0.900 local terms energy: -120.957366 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.012 (S_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: 431 Temperature: 1.300000 Total energy: -300.171321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.171321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.321601 (E_RNA) where: Base-Base interactions energy: -193.399 where: short stacking energy: -90.424 Base-Backbone interact. energy: -0.775 local terms energy: -106.147465 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -278.287940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.287940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.367688 (E_RNA) where: Base-Base interactions energy: -185.651 where: short stacking energy: -82.655 Base-Backbone interact. energy: -0.231 local terms energy: -92.485133 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -489.177825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.177825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.266576 (E_RNA) where: Base-Base interactions energy: -333.943 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.097 local terms energy: -155.226150 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -487.599565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.599565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.654869 (E_RNA) where: Base-Base interactions energy: -329.391 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.164 local terms energy: -158.099187 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -469.181615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.181615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.405801 (E_RNA) where: Base-Base interactions energy: -324.480 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.005 local terms energy: -144.921428 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -43.936 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: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -462.865482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.865482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.997549 (E_RNA) where: Base-Base interactions energy: -319.695 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.596 local terms energy: -142.706550 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.132 (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: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -446.961534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.961534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.016488 (E_RNA) where: Base-Base interactions energy: -311.823 where: short stacking energy: -146.815 Base-Backbone interact. energy: 0.691 local terms energy: -135.884795 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -416.487996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.487996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.548906 (E_RNA) where: Base-Base interactions energy: -284.484 where: short stacking energy: -127.262 Base-Backbone interact. energy: 1.072 local terms energy: -133.137161 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.061 (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: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -350.924936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.924936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.095756 (E_RNA) where: Base-Base interactions energy: -231.983 where: short stacking energy: -102.300 Base-Backbone interact. energy: -1.023 local terms energy: -118.089221 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. 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: -384.384772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.384772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.657779 (E_RNA) where: Base-Base interactions energy: -260.234 where: short stacking energy: -121.695 Base-Backbone interact. energy: -0.572 local terms energy: -123.851988 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. 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: -287.880306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.880306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.882493 (E_RNA) where: Base-Base interactions energy: -189.692 where: short stacking energy: -82.656 Base-Backbone interact. energy: -0.456 local terms energy: -97.734627 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.002 (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: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -284.851688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.851688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.851688 (E_RNA) where: Base-Base interactions energy: -188.442 where: short stacking energy: -77.753 Base-Backbone interact. energy: -0.172 local terms energy: -96.237586 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -479.496000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.496000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.571770 (E_RNA) where: Base-Base interactions energy: -331.249 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.203 local terms energy: -148.119915 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.076 (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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -490.175104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.175104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.185119 (E_RNA) where: Base-Base interactions energy: -338.028 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.398 local terms energy: -151.758845 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.010 (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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -470.937977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.937977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.961769 (E_RNA) where: Base-Base interactions energy: -326.265 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.060 local terms energy: -144.636606 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.024 (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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -475.306445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.306445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.423658 (E_RNA) where: Base-Base interactions energy: -323.166 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.565 local terms energy: -151.693614 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.117 (S_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: 433 Temperature: 1.100000 Total energy: -445.816432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.816432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.977176 (E_RNA) where: Base-Base interactions energy: -313.164 where: short stacking energy: -139.531 Base-Backbone interact. energy: -1.272 local terms energy: -131.541071 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.161 (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: 433 Temperature: 1.150000 Total energy: -417.304818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.304818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.341392 (E_RNA) where: Base-Base interactions energy: -290.873 where: short stacking energy: -138.429 Base-Backbone interact. energy: -0.150 local terms energy: -126.317829 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. 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: -365.564723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.564723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.623020 (E_RNA) where: Base-Base interactions energy: -242.000 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.792 local terms energy: -122.831936 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.058 (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: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -390.788824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.788824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.790957 (E_RNA) where: Base-Base interactions energy: -264.677 where: short stacking energy: -118.470 Base-Backbone interact. energy: -0.817 local terms energy: -125.296323 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.002 (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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -287.755555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.755555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.893444 (E_RNA) where: Base-Base interactions energy: -202.259 where: short stacking energy: -80.930 Base-Backbone interact. energy: -0.862 local terms energy: -84.771694 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.138 (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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -313.922605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.922605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.084672 (E_RNA) where: Base-Base interactions energy: -202.531 where: short stacking energy: -82.612 Base-Backbone interact. energy: -0.238 local terms energy: -111.315608 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.162 (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: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -490.721428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.721428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.747538 (E_RNA) where: Base-Base interactions energy: -337.062 where: short stacking energy: -156.871 Base-Backbone interact. energy: 0.193 local terms energy: -153.878713 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.026 (S_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: 434 Temperature: 0.950000 Total energy: -476.119507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.119507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.157496 (E_RNA) where: Base-Base interactions energy: -316.695 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.141 local terms energy: -159.320936 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.038 (S_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: 434 Temperature: 1.000000 Total energy: -472.548132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.548132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.551872 (E_RNA) where: Base-Base interactions energy: -325.887 where: short stacking energy: -156.207 Base-Backbone interact. energy: -1.048 local terms energy: -145.616870 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.004 (S_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: 434 Temperature: 1.050000 Total energy: -459.881081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.881081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.919192 (E_RNA) where: Base-Base interactions energy: -311.822 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.343 local terms energy: -147.754229 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.038 (S_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: -441.418721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.418721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.613483 (E_RNA) where: Base-Base interactions energy: -297.042 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.236 local terms energy: -144.335185 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -39.208 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: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -433.828639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.828639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.019150 (E_RNA) where: Base-Base interactions energy: -302.773 where: short stacking energy: -135.641 Base-Backbone interact. energy: -0.037 local terms energy: -131.208806 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -406.202011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.202011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.265849 (E_RNA) where: Base-Base interactions energy: -282.946 where: short stacking energy: -132.522 Base-Backbone interact. energy: 3.734 local terms energy: -127.054272 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -322.034244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.034244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.179416 (E_RNA) where: Base-Base interactions energy: -215.997 where: short stacking energy: -98.354 Base-Backbone interact. energy: 2.308 local terms energy: -108.490516 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.145 (S_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: 434 Temperature: 1.300000 Total energy: -330.869513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.869513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.262654 (E_RNA) where: Base-Base interactions energy: -211.388 where: short stacking energy: -100.534 Base-Backbone interact. energy: -1.145 local terms energy: -118.729989 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -311.479559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.479559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.555671 (E_RNA) where: Base-Base interactions energy: -205.322 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.016 local terms energy: -106.218036 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.076 (S_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: 435 Temperature: 0.900000 Total energy: -483.077296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.077296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.077296 (E_RNA) where: Base-Base interactions energy: -327.485 where: short stacking energy: -148.726 Base-Backbone interact. energy: -0.128 local terms energy: -155.464821 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -481.160605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.160605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.238270 (E_RNA) where: Base-Base interactions energy: -334.852 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.002 local terms energy: -146.384398 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.078 (S_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: 435 Temperature: 1.000000 Total energy: -487.898506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.898506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.968383 (E_RNA) where: Base-Base interactions energy: -330.771 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.106 local terms energy: -157.091371 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.070 (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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -467.103293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.103293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.106053 (E_RNA) where: Base-Base interactions energy: -320.918 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.581 local terms energy: -145.606967 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.003 (S_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: -404.822140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.822140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.822140 (E_RNA) where: Base-Base interactions energy: -277.012 where: short stacking energy: -120.684 Base-Backbone interact. energy: -0.221 local terms energy: -127.589288 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -387.444349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.444349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.516997 (E_RNA) where: Base-Base interactions energy: -261.159 where: short stacking energy: -119.141 Base-Backbone interact. energy: -0.297 local terms energy: -126.060750 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -381.551471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.551471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.662409 (E_RNA) where: Base-Base interactions energy: -265.684 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.855 local terms energy: -115.123878 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.111 (S_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: 435 Temperature: 1.250000 Total energy: -330.961124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.961124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.996285 (E_RNA) where: Base-Base interactions energy: -219.394 where: short stacking energy: -99.534 Base-Backbone interact. energy: -0.621 local terms energy: -110.981227 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.035 (S_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: 435 Temperature: 1.300000 Total energy: -317.186804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.186804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.271477 (E_RNA) where: Base-Base interactions energy: -209.734 where: short stacking energy: -90.476 Base-Backbone interact. energy: -1.466 local terms energy: -106.071796 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.085 (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: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -281.128934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.128934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.257417 (E_RNA) where: Base-Base interactions energy: -179.017 where: short stacking energy: -78.897 Base-Backbone interact. energy: -0.810 local terms energy: -101.430243 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.128 (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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -488.923843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.923843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.018393 (E_RNA) where: Base-Base interactions energy: -336.052 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.001 local terms energy: -152.964801 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -484.621420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.621420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.785334 (E_RNA) where: Base-Base interactions energy: -330.240 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.021 local terms energy: -154.524470 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -477.665160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.665160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.718539 (E_RNA) where: Base-Base interactions energy: -323.586 where: short stacking energy: -149.374 Base-Backbone interact. energy: -0.001 local terms energy: -154.131132 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.053 (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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -466.952294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.952294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.076858 (E_RNA) where: Base-Base interactions energy: -325.528 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.965 local terms energy: -140.584267 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -421.559363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.559363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.565102 (E_RNA) where: Base-Base interactions energy: -284.388 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.497 local terms energy: -136.680559 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.006 (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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -404.009097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.009097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.353632 (E_RNA) where: Base-Base interactions energy: -272.021 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.264 local terms energy: -132.068823 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.345 (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: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -381.983917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.983917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.103229 (E_RNA) where: Base-Base interactions energy: -258.398 where: short stacking energy: -120.582 Base-Backbone interact. energy: -0.050 local terms energy: -123.656057 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.119 (S_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: 436 Temperature: 1.250000 Total energy: -313.120772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.120772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.194886 (E_RNA) where: Base-Base interactions energy: -202.651 where: short stacking energy: -86.775 Base-Backbone interact. energy: -0.418 local terms energy: -110.126079 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.074 (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: 436 Temperature: 1.300000 Total energy: -332.749879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.749879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.981100 (E_RNA) where: Base-Base interactions energy: -205.460 where: short stacking energy: -91.160 Base-Backbone interact. energy: -0.997 local terms energy: -126.524823 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -269.174242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.174242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.262656 (E_RNA) where: Base-Base interactions energy: -172.153 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.299 local terms energy: -96.810571 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.088 (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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -492.053474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.053474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.351432 (E_RNA) where: Base-Base interactions energy: -330.736 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.017 local terms energy: -161.598497 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -476.231889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.231889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.344952 (E_RNA) where: Base-Base interactions energy: -322.918 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.178 local terms energy: -153.249080 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -477.398102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.398102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.398102 (E_RNA) where: Base-Base interactions energy: -331.816 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.158 local terms energy: -145.423812 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -462.317441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.317441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.341420 (E_RNA) where: Base-Base interactions energy: -312.023 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.003 local terms energy: -150.315090 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -436.793000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.793000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.922219 (E_RNA) where: Base-Base interactions energy: -307.581 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.127 local terms energy: -129.214210 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -400.681940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.681940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.775412 (E_RNA) where: Base-Base interactions energy: -283.605 where: short stacking energy: -125.464 Base-Backbone interact. energy: -0.648 local terms energy: -116.523105 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -388.978258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.978258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.978258 (E_RNA) where: Base-Base interactions energy: -263.324 where: short stacking energy: -117.302 Base-Backbone interact. energy: -0.382 local terms energy: -125.272456 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -352.971606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.971606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.026102 (E_RNA) where: Base-Base interactions energy: -229.270 where: short stacking energy: -108.119 Base-Backbone interact. energy: -0.242 local terms energy: -123.514185 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.054 (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: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -293.429922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.429922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.589314 (E_RNA) where: Base-Base interactions energy: -191.218 where: short stacking energy: -94.179 Base-Backbone interact. energy: -0.368 local terms energy: -102.004056 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -299.776906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.776906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.822348 (E_RNA) where: Base-Base interactions energy: -201.138 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.433 local terms energy: -98.250496 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.045 (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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -486.192593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.192593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.205289 (E_RNA) where: Base-Base interactions energy: -338.892 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.428 local terms energy: -146.884793 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.013 (S_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: -489.829743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.829743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.861415 (E_RNA) where: Base-Base interactions energy: -328.468 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.039 local terms energy: -161.354312 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.032 (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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -477.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.893949 (E_RNA) where: Base-Base interactions energy: -335.812 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.002 local terms energy: -142.080473 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -469.514991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.514991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.582971 (E_RNA) where: Base-Base interactions energy: -325.207 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.007 local terms energy: -144.368943 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.068 (S_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: 438 Temperature: 1.100000 Total energy: -400.797604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.797604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.019795 (E_RNA) where: Base-Base interactions energy: -277.158 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.815 local terms energy: -123.046828 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.222 (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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -454.239733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.239733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.384040 (E_RNA) where: Base-Base interactions energy: -313.545 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.132 local terms energy: -140.706548 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.144 (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: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -428.608636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.608636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.682402 (E_RNA) where: Base-Base interactions energy: -302.272 where: short stacking energy: -135.945 Base-Backbone interact. energy: -0.046 local terms energy: -126.364482 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -371.975809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.975809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.007373 (E_RNA) where: Base-Base interactions energy: -253.688 where: short stacking energy: -106.982 Base-Backbone interact. energy: -0.372 local terms energy: -117.947254 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.032 (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: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -318.971077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.971077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.655438 (E_RNA) where: Base-Base interactions energy: -212.760 where: short stacking energy: -94.046 Base-Backbone interact. energy: -1.612 local terms energy: -105.283786 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -297.663934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.663934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.717641 (E_RNA) where: Base-Base interactions energy: -205.135 where: short stacking energy: -89.022 Base-Backbone interact. energy: -0.139 local terms energy: -92.443829 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.054 (S_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: 439 Temperature: 0.900000 Total energy: -498.536309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.536309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.543940 (E_RNA) where: Base-Base interactions energy: -342.777 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.001 local terms energy: -155.765445 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -482.887457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.887457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933566 (E_RNA) where: Base-Base interactions energy: -336.565 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.014 local terms energy: -146.354350 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.046 (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: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -474.181410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.181410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.208515 (E_RNA) where: Base-Base interactions energy: -332.606 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.002 local terms energy: -141.600377 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -457.588752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.588752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.778656 (E_RNA) where: Base-Base interactions energy: -314.343 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.001 local terms energy: -143.435200 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.190 (S_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: 439 Temperature: 1.100000 Total energy: -422.683214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.683214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.135080 (E_RNA) where: Base-Base interactions energy: -288.321 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.316 local terms energy: -134.498414 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -451.046388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.046388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.071375 (E_RNA) where: Base-Base interactions energy: -305.947 where: short stacking energy: -134.310 Base-Backbone interact. energy: -0.151 local terms energy: -144.973232 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -441.747601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.747601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.836295 (E_RNA) where: Base-Base interactions energy: -306.079 where: short stacking energy: -134.744 Base-Backbone interact. energy: -0.139 local terms energy: -135.617694 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.089 (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: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -395.156748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.156748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.476470 (E_RNA) where: Base-Base interactions energy: -267.007 where: short stacking energy: -126.632 Base-Backbone interact. energy: -0.036 local terms energy: -128.433270 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.320 (S_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: 439 Temperature: 1.300000 Total energy: -304.591650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.591650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.594824 (E_RNA) where: Base-Base interactions energy: -196.294 where: short stacking energy: -82.809 Base-Backbone interact. energy: -0.168 local terms energy: -108.132462 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.003 (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: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -323.695349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.695349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.955907 (E_RNA) where: Base-Base interactions energy: -204.151 where: short stacking energy: -104.488 Base-Backbone interact. energy: -0.265 local terms energy: -119.539240 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.261 (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: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -499.138936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.138936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.240276 (E_RNA) where: Base-Base interactions energy: -343.780 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.879 local terms energy: -154.581404 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.101 (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: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -482.772441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.772441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.772441 (E_RNA) where: Base-Base interactions energy: -335.478 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.007 local terms energy: -147.287364 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -467.128511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.128511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.191103 (E_RNA) where: Base-Base interactions energy: -320.169 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.086 local terms energy: -146.936231 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -459.723040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.723040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.760690 (E_RNA) where: Base-Base interactions energy: -320.101 where: short stacking energy: -149.167 Base-Backbone interact. energy: 0.066 local terms energy: -139.725475 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -473.352712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.352712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.479819 (E_RNA) where: Base-Base interactions energy: -325.786 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.015 local terms energy: -147.678965 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.127 (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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -388.677476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.677476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.796439 (E_RNA) where: Base-Base interactions energy: -265.313 where: short stacking energy: -119.935 Base-Backbone interact. energy: 2.426 local terms energy: -125.909756 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -415.031103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.031103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.079219 (E_RNA) where: Base-Base interactions energy: -279.584 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.030 local terms energy: -135.465509 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -382.313226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.313226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.351591 (E_RNA) where: Base-Base interactions energy: -262.608 where: short stacking energy: -122.817 Base-Backbone interact. energy: 0.131 local terms energy: -119.873849 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.038 (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: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -332.736194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.736194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.032512 (E_RNA) where: Base-Base interactions energy: -219.464 where: short stacking energy: -104.826 Base-Backbone interact. energy: -0.090 local terms energy: -113.479204 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.296 (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: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -307.412301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.412301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.559594 (E_RNA) where: Base-Base interactions energy: -208.039 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.205 local terms energy: -99.315620 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.147 (S_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: 441 Temperature: 0.900000 Total energy: -494.146451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.146451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.164443 (E_RNA) where: Base-Base interactions energy: -333.308 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.183 local terms energy: -160.673172 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.018 (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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -477.008557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.008557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.091077 (E_RNA) where: Base-Base interactions energy: -323.024 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.003 local terms energy: -154.064236 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.083 (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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -468.644897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.644897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.710424 (E_RNA) where: Base-Base interactions energy: -327.243 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.051 local terms energy: -141.416643 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.066 (S_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: 441 Temperature: 1.050000 Total energy: -463.462054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.462054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.485672 (E_RNA) where: Base-Base interactions energy: -322.271 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.059 local terms energy: -141.154883 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -452.683061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.683061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.829285 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.116 local terms energy: -133.269236 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 0.146 (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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -402.099203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.099203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.213704 (E_RNA) where: Base-Base interactions energy: -270.434 where: short stacking energy: -124.895 Base-Backbone interact. energy: -0.705 local terms energy: -131.075087 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -375.714972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.714972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.801353 (E_RNA) where: Base-Base interactions energy: -249.069 where: short stacking energy: -120.723 Base-Backbone interact. energy: -0.010 local terms energy: -126.721996 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -375.509574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.509574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.607665 (E_RNA) where: Base-Base interactions energy: -253.890 where: short stacking energy: -109.701 Base-Backbone interact. energy: -0.102 local terms energy: -121.615575 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -280.906410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.906410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.190595 (E_RNA) where: Base-Base interactions energy: -178.987 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.487 local terms energy: -101.715862 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.284 (S_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: 441 Temperature: 1.350000 Total energy: -291.964261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.964261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.197711 (E_RNA) where: Base-Base interactions energy: -193.396 where: short stacking energy: -93.138 Base-Backbone interact. energy: -1.287 local terms energy: -97.514524 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.233 (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: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -490.867416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.867416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.922905 (E_RNA) where: Base-Base interactions energy: -336.180 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.453 local terms energy: -154.290067 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -485.039652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.039652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.039652 (E_RNA) where: Base-Base interactions energy: -337.285 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.037 local terms energy: -147.718053 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -466.015130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.015130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.453105 (E_RNA) where: Base-Base interactions energy: -320.997 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.057 local terms energy: -145.398919 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -45.517 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -455.502974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.502974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.502974 (E_RNA) where: Base-Base interactions energy: -308.776 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.158 local terms energy: -146.568434 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -448.740322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.740322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.894916 (E_RNA) where: Base-Base interactions energy: -319.511 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.190 local terms energy: -129.194034 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -412.028652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.028652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.060103 (E_RNA) where: Base-Base interactions energy: -274.690 where: short stacking energy: -124.655 Base-Backbone interact. energy: -0.021 local terms energy: -137.348815 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.031 (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: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -416.772998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.772998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.810724 (E_RNA) where: Base-Base interactions energy: -296.043 where: short stacking energy: -143.018 Base-Backbone interact. energy: -0.059 local terms energy: -120.708222 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.038 (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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -369.601898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.601898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.667422 (E_RNA) where: Base-Base interactions energy: -249.082 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.275 local terms energy: -120.310452 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.066 (S_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: 442 Temperature: 1.300000 Total energy: -289.768281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.768281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.987395 (E_RNA) where: Base-Base interactions energy: -195.277 where: short stacking energy: -80.800 Base-Backbone interact. energy: 2.016 local terms energy: -96.725980 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.219 (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: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -294.757780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.757780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.772128 (E_RNA) where: Base-Base interactions energy: -200.132 where: short stacking energy: -81.668 Base-Backbone interact. energy: -0.296 local terms energy: -94.344145 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.014 (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: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -499.714836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.714836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.775286 (E_RNA) where: Base-Base interactions energy: -343.130 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.477 local terms energy: -156.168159 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.060 (S_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: 443 Temperature: 0.950000 Total energy: -476.963212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.963212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.981277 (E_RNA) where: Base-Base interactions energy: -325.688 where: short stacking energy: -150.046 Base-Backbone interact. energy: -1.221 local terms energy: -150.071488 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -469.709609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.709609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.818818 (E_RNA) where: Base-Base interactions energy: -328.284 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.115 local terms energy: -141.419371 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -463.352036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.352036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.516287 (E_RNA) where: Base-Base interactions energy: -324.622 where: short stacking energy: -151.673 Base-Backbone interact. energy: -0.586 local terms energy: -138.308040 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -454.577140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.577140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.675180 (E_RNA) where: Base-Base interactions energy: -315.009 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.000 local terms energy: -139.665501 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -438.559535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.559535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.633901 (E_RNA) where: Base-Base interactions energy: -299.492 where: short stacking energy: -134.929 Base-Backbone interact. energy: -0.031 local terms energy: -139.110913 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -376.309681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.309681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.374149 (E_RNA) where: Base-Base interactions energy: -258.633 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.503 local terms energy: -117.238160 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. 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: -365.886491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.886491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.953676 (E_RNA) where: Base-Base interactions energy: -259.421 where: short stacking energy: -123.305 Base-Backbone interact. energy: -0.243 local terms energy: -106.289451 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.067 (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: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -269.487001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.487001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.553896 (E_RNA) where: Base-Base interactions energy: -177.309 where: short stacking energy: -83.415 Base-Backbone interact. energy: 0.077 local terms energy: -92.321601 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -295.359521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.359521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.359521 (E_RNA) where: Base-Base interactions energy: -203.149 where: short stacking energy: -88.306 Base-Backbone interact. energy: -0.275 local terms energy: -91.934747 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -485.890224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.890224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.939593 (E_RNA) where: Base-Base interactions energy: -334.491 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.018 local terms energy: -151.430727 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.049 (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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -480.185071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.185071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.341299 (E_RNA) where: Base-Base interactions energy: -332.322 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.957 local terms energy: -147.061881 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.156 (S_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: 444 Temperature: 1.000000 Total energy: -475.852446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.852446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.909086 (E_RNA) where: Base-Base interactions energy: -326.875 where: short stacking energy: -148.052 Base-Backbone interact. energy: -1.942 local terms energy: -147.092361 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -44.207 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: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -473.833385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.833385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.894870 (E_RNA) where: Base-Base interactions energy: -328.587 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.403 local terms energy: -144.904452 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.061 (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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -445.119991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.119991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.239415 (E_RNA) where: Base-Base interactions energy: -307.258 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.510 local terms energy: -137.471380 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.119 (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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -446.235775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.235775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.370572 (E_RNA) where: Base-Base interactions energy: -314.208 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.176 local terms energy: -131.986501 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. 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: -364.230563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.230563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.390449 (E_RNA) where: Base-Base interactions energy: -250.835 where: short stacking energy: -117.323 Base-Backbone interact. energy: -0.071 local terms energy: -113.485187 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -368.237221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.237221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.341241 (E_RNA) where: Base-Base interactions energy: -248.418 where: short stacking energy: -101.054 Base-Backbone interact. energy: -0.420 local terms energy: -119.503521 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -292.651062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.651062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.700247 (E_RNA) where: Base-Base interactions energy: -188.535 where: short stacking energy: -86.752 Base-Backbone interact. energy: -0.756 local terms energy: -103.409320 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.049 (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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -290.720623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.720623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.892109 (E_RNA) where: Base-Base interactions energy: -183.561 where: short stacking energy: -86.267 Base-Backbone interact. energy: -1.126 local terms energy: -106.205395 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.171 (S_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: 445 Temperature: 0.900000 Total energy: -486.352229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.352229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.414980 (E_RNA) where: Base-Base interactions energy: -344.222 where: short stacking energy: -163.778 Base-Backbone interact. energy: 0.339 local terms energy: -142.532888 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.063 (S_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: 445 Temperature: 0.950000 Total energy: -481.013715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.096531 (E_RNA) where: Base-Base interactions energy: -333.601 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.006 local terms energy: -147.488945 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.083 (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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -487.373670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.373670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.373943 (E_RNA) where: Base-Base interactions energy: -329.126 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.883 local terms energy: -157.364331 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -462.964814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.964814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.009196 (E_RNA) where: Base-Base interactions energy: -324.659 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.003 local terms energy: -138.346666 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.044 (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: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -450.265234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.265234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.272265 (E_RNA) where: Base-Base interactions energy: -316.020 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.094 local terms energy: -134.158134 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -433.343939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.343939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.443392 (E_RNA) where: Base-Base interactions energy: -292.388 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.056 local terms energy: -140.999489 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. 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: -372.363854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.363854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.433627 (E_RNA) where: Base-Base interactions energy: -255.804 where: short stacking energy: -114.949 Base-Backbone interact. energy: -0.701 local terms energy: -115.927940 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -396.106416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.106416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.380309 (E_RNA) where: Base-Base interactions energy: -275.802 where: short stacking energy: -123.853 Base-Backbone interact. energy: -0.087 local terms energy: -120.491087 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -323.532106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.532106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.720011 (E_RNA) where: Base-Base interactions energy: -200.469 where: short stacking energy: -86.234 Base-Backbone interact. energy: -1.211 local terms energy: -122.039771 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.188 (S_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: 445 Temperature: 1.350000 Total energy: -269.403625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.403625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.619352 (E_RNA) where: Base-Base interactions energy: -176.096 where: short stacking energy: -74.383 Base-Backbone interact. energy: -0.189 local terms energy: -93.334682 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -14.174 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: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -503.032461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.032461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052235 (E_RNA) where: Base-Base interactions energy: -346.517 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.639 local terms energy: -155.897041 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.020 (S_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: 446 Temperature: 0.950000 Total energy: -474.523035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.523035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.738056 (E_RNA) where: Base-Base interactions energy: -321.486 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.054 local terms energy: -153.198537 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.100 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: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -477.627612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.627612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.674487 (E_RNA) where: Base-Base interactions energy: -329.714 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.098 local terms energy: -147.862348 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.047 (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: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -448.136516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.136516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.251407 (E_RNA) where: Base-Base interactions energy: -303.473 where: short stacking energy: -138.548 Base-Backbone interact. energy: -0.545 local terms energy: -144.233127 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.115 (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: 446 Temperature: 1.100000 Total energy: -440.715616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.715616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.828795 (E_RNA) where: Base-Base interactions energy: -305.129 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.018 local terms energy: -135.681947 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.113 (S_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: 446 Temperature: 1.150000 Total energy: -446.854821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.854821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.994190 (E_RNA) where: Base-Base interactions energy: -303.125 where: short stacking energy: -137.824 Base-Backbone interact. energy: -0.818 local terms energy: -143.051436 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -348.710832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.710832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.784191 (E_RNA) where: Base-Base interactions energy: -236.185 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.263 local terms energy: -112.336467 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.073 (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: 446 Temperature: 1.250000 Total energy: -336.025617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.025617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.272969 (E_RNA) where: Base-Base interactions energy: -234.332 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.148 local terms energy: -101.792866 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.247 (S_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: 446 Temperature: 1.300000 Total energy: -273.518043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.518043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.347526 (E_RNA) where: Base-Base interactions energy: -172.268 where: short stacking energy: -74.089 Base-Backbone interact. energy: -0.136 local terms energy: -101.944214 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 0.829 (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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -317.973933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.973933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.143826 (E_RNA) where: Base-Base interactions energy: -219.256 where: short stacking energy: -99.617 Base-Backbone interact. energy: 0.131 local terms energy: -99.019106 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.170 (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: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -482.937243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.937243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.978439 (E_RNA) where: Base-Base interactions energy: -330.043 where: short stacking energy: -145.493 Base-Backbone interact. energy: 1.485 local terms energy: -154.420377 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.041 (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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -490.748538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.748538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.748538 (E_RNA) where: Base-Base interactions energy: -337.724 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.171 local terms energy: -152.853593 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -473.468178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.468178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.587808 (E_RNA) where: Base-Base interactions energy: -328.292 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.193 local terms energy: -145.102369 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -471.652683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.652683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.810083 (E_RNA) where: Base-Base interactions energy: -326.677 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.361 local terms energy: -144.771938 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -429.544465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.544465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.616839 (E_RNA) where: Base-Base interactions energy: -291.620 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.581 local terms energy: -137.415774 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.072 (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: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -399.647178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.647178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.945713 (E_RNA) where: Base-Base interactions energy: -270.007 where: short stacking energy: -122.717 Base-Backbone interact. energy: 0.194 local terms energy: -130.132897 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -36.472 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: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -374.538894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.538894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.640223 (E_RNA) where: Base-Base interactions energy: -240.876 where: short stacking energy: -111.508 Base-Backbone interact. energy: -0.048 local terms energy: -133.716196 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. 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: -327.734222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.734222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.795489 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -103.113 Base-Backbone interact. energy: -0.069 local terms energy: -105.156320 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -314.891301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.891301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.895940 (E_RNA) where: Base-Base interactions energy: -198.888 where: short stacking energy: -89.112 Base-Backbone interact. energy: -0.476 local terms energy: -115.531977 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -312.848788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.848788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.923760 (E_RNA) where: Base-Base interactions energy: -200.853 where: short stacking energy: -97.115 Base-Backbone interact. energy: -0.282 local terms energy: -111.788697 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.075 (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: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -492.268703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.268703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.329242 (E_RNA) where: Base-Base interactions energy: -330.000 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.647 local terms energy: -161.682729 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.061 (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: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -480.109681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.109681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.191046 (E_RNA) where: Base-Base interactions energy: -328.822 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.005 local terms energy: -151.364358 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.081 (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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -473.694123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.694123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.818148 (E_RNA) where: Base-Base interactions energy: -326.136 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.622 local terms energy: -147.060294 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.124 (S_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: 448 Temperature: 1.050000 Total energy: -458.077233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.077233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.102615 (E_RNA) where: Base-Base interactions energy: -307.586 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.035 local terms energy: -150.481511 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -431.726262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.726262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.891062 (E_RNA) where: Base-Base interactions energy: -295.930 where: short stacking energy: -130.747 Base-Backbone interact. energy: -0.393 local terms energy: -135.567509 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.165 (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: 448 Temperature: 1.150000 Total energy: -401.917483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.917483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.120026 (E_RNA) where: Base-Base interactions energy: -269.182 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.387 local terms energy: -132.550886 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.203 (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: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -353.488803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.488803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.666464 (E_RNA) where: Base-Base interactions energy: -236.827 where: short stacking energy: -105.774 Base-Backbone interact. energy: -0.208 local terms energy: -116.631660 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -353.584684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.584684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.603798 (E_RNA) where: Base-Base interactions energy: -230.618 where: short stacking energy: -115.602 Base-Backbone interact. energy: -0.483 local terms energy: -122.502685 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -298.970758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.970758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.131392 (E_RNA) where: Base-Base interactions energy: -196.977 where: short stacking energy: -80.709 Base-Backbone interact. energy: -0.492 local terms energy: -101.661657 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.161 (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: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -284.153141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.153141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.432241 (E_RNA) where: Base-Base interactions energy: -191.353 where: short stacking energy: -87.092 Base-Backbone interact. energy: -1.712 local terms energy: -91.366611 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.279 (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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -489.384691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.384691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.489956 (E_RNA) where: Base-Base interactions energy: -338.621 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.575 local terms energy: -150.293347 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.105 (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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -487.855237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.855237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.901501 (E_RNA) where: Base-Base interactions energy: -329.869 where: short stacking energy: -158.273 Base-Backbone interact. energy: 0.390 local terms energy: -158.423326 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.046 (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: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -477.512314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.512314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.634614 (E_RNA) where: Base-Base interactions energy: -336.870 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.007 local terms energy: -140.757674 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.122 (S_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: 449 Temperature: 1.050000 Total energy: -472.212301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.212301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.269237 (E_RNA) where: Base-Base interactions energy: -327.822 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.011 local terms energy: -144.436409 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -46.797 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -424.783031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.783031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.905062 (E_RNA) where: Base-Base interactions energy: -284.001 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.215 local terms energy: -140.689554 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.122 (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: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -374.604962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.604962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.024862 (E_RNA) where: Base-Base interactions energy: -250.374 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.530 local terms energy: -124.121164 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.420 (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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -396.362840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.362840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.495772 (E_RNA) where: Base-Base interactions energy: -261.587 where: short stacking energy: -119.520 Base-Backbone interact. energy: -0.798 local terms energy: -134.111135 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.133 (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: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -305.116418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.116418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.259666 (E_RNA) where: Base-Base interactions energy: -204.729 where: short stacking energy: -98.290 Base-Backbone interact. energy: 0.107 local terms energy: -100.637797 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. 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: -322.026338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.026338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.181197 (E_RNA) where: Base-Base interactions energy: -217.539 where: short stacking energy: -90.945 Base-Backbone interact. energy: -0.549 local terms energy: -104.093311 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.155 (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: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -281.875884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.875884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.018244 (E_RNA) where: Base-Base interactions energy: -185.580 where: short stacking energy: -86.131 Base-Backbone interact. energy: -1.067 local terms energy: -95.371693 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.142 (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: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -492.990943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.990943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.098805 (E_RNA) where: Base-Base interactions energy: -335.376 where: short stacking energy: -148.906 Base-Backbone interact. energy: -0.685 local terms energy: -157.037784 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.108 (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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -489.203874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.387652 (E_RNA) where: Base-Base interactions energy: -331.864 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.285 local terms energy: -157.238449 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -466.888667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.888667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.928090 (E_RNA) where: Base-Base interactions energy: -324.601 where: short stacking energy: -152.329 Base-Backbone interact. energy: -1.097 local terms energy: -141.230220 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -468.032832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.032832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.032832 (E_RNA) where: Base-Base interactions energy: -326.217 where: short stacking energy: -140.039 Base-Backbone interact. energy: 0.144 local terms energy: -141.959848 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -407.427461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.427461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.631967 (E_RNA) where: Base-Base interactions energy: -275.402 where: short stacking energy: -128.104 Base-Backbone interact. energy: -0.095 local terms energy: -132.135363 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -33.814 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -356.904071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.904071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.152688 (E_RNA) where: Base-Base interactions energy: -226.256 where: short stacking energy: -112.524 Base-Backbone interact. energy: -0.463 local terms energy: -130.432952 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -30.761 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: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -388.099620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.099620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.426253 (E_RNA) where: Base-Base interactions energy: -266.393 where: short stacking energy: -115.326 Base-Backbone interact. energy: -0.533 local terms energy: -121.500116 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.327 (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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -280.810775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.810775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.904689 (E_RNA) where: Base-Base interactions energy: -187.131 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.040 local terms energy: -93.734496 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.094 (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: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -347.387655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.387655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.414063 (E_RNA) where: Base-Base interactions energy: -232.911 where: short stacking energy: -103.192 Base-Backbone interact. energy: -1.357 local terms energy: -113.145725 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. 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: -306.544528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.544528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.663497 (E_RNA) where: Base-Base interactions energy: -209.608 where: short stacking energy: -95.735 Base-Backbone interact. energy: -0.205 local terms energy: -96.851289 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.119 (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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -478.883981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.883981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.011111 (E_RNA) where: Base-Base interactions energy: -330.169 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.013 local terms energy: -148.829906 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.127 (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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -481.602021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.602021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.644296 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -156.354 Base-Backbone interact. energy: -1.040 local terms energy: -150.609654 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.042 (S_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: 451 Temperature: 1.000000 Total energy: -477.552460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.552460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.563834 (E_RNA) where: Base-Base interactions energy: -322.826 where: short stacking energy: -148.967 Base-Backbone interact. energy: 0.020 local terms energy: -154.757129 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.011 (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: 451 Temperature: 1.050000 Total energy: -459.897382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.897382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.897382 (E_RNA) where: Base-Base interactions energy: -316.357 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.144 local terms energy: -143.396384 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -421.169162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.169162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.250321 (E_RNA) where: Base-Base interactions energy: -287.180 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.158 local terms energy: -133.912617 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. 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: -370.025631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.025631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.210635 (E_RNA) where: Base-Base interactions energy: -252.131 where: short stacking energy: -122.883 Base-Backbone interact. energy: -0.095 local terms energy: -117.984388 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -387.357620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.357620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.619355 (E_RNA) where: Base-Base interactions energy: -261.794 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.160 local terms energy: -125.665033 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.262 (S_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: 451 Temperature: 1.250000 Total energy: -337.444459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.444459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.463875 (E_RNA) where: Base-Base interactions energy: -239.993 where: short stacking energy: -103.901 Base-Backbone interact. energy: -0.810 local terms energy: -96.661181 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.019 (S_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: 451 Temperature: 1.300000 Total energy: -355.788988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.788988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.876648 (E_RNA) where: Base-Base interactions energy: -244.454 where: short stacking energy: -114.620 Base-Backbone interact. energy: -0.090 local terms energy: -111.332593 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. 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: -317.001185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.001185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.111229 (E_RNA) where: Base-Base interactions energy: -206.814 where: short stacking energy: -86.392 Base-Backbone interact. energy: -0.154 local terms energy: -110.143769 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.110 (S_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: 452 Temperature: 0.900000 Total energy: -501.465683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.465683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.471455 (E_RNA) where: Base-Base interactions energy: -348.013 where: short stacking energy: -156.165 Base-Backbone interact. energy: -1.230 local terms energy: -152.228538 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.006 (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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -487.567205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.567205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.621558 (E_RNA) where: Base-Base interactions energy: -334.020 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.208 local terms energy: -153.394045 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -472.149359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.149359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.149359 (E_RNA) where: Base-Base interactions energy: -323.774 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.009 local terms energy: -148.366351 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -471.160507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.160507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.166310 (E_RNA) where: Base-Base interactions energy: -320.162 where: short stacking energy: -145.880 Base-Backbone interact. energy: -1.888 local terms energy: -149.116165 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -450.905685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.905685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.924170 (E_RNA) where: Base-Base interactions energy: -307.394 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.042 local terms energy: -143.488952 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. 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: -366.091717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.091717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.167234 (E_RNA) where: Base-Base interactions energy: -237.888 where: short stacking energy: -114.621 Base-Backbone interact. energy: -1.409 local terms energy: -126.870705 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -402.414592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.414592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.497105 (E_RNA) where: Base-Base interactions energy: -264.195 where: short stacking energy: -119.282 Base-Backbone interact. energy: -1.156 local terms energy: -137.145808 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.083 (S_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: 452 Temperature: 1.250000 Total energy: -337.843893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.843893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.857940 (E_RNA) where: Base-Base interactions energy: -229.170 where: short stacking energy: -105.989 Base-Backbone interact. energy: -0.346 local terms energy: -108.342410 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -329.700632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.700632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.888349 (E_RNA) where: Base-Base interactions energy: -221.004 where: short stacking energy: -103.527 Base-Backbone interact. energy: 0.832 local terms energy: -109.716838 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.188 (S_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: 452 Temperature: 1.350000 Total energy: -297.056551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.056551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.239836 (E_RNA) where: Base-Base interactions energy: -195.409 where: short stacking energy: -79.834 Base-Backbone interact. energy: 1.341 local terms energy: -103.171797 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.183 (S_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: 453 Temperature: 0.900000 Total energy: -489.719459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.719459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.853602 (E_RNA) where: Base-Base interactions energy: -338.746 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.005 local terms energy: -151.102052 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.134 (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: 453 Temperature: 0.950000 Total energy: -483.605702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.605702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.699843 (E_RNA) where: Base-Base interactions energy: -336.385 where: short stacking energy: -152.671 Base-Backbone interact. energy: 0.839 local terms energy: -148.153789 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.094 (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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -475.601569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.601569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.619871 (E_RNA) where: Base-Base interactions energy: -322.942 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.158 local terms energy: -152.519989 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.018 (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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -466.605528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.605528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.605673 (E_RNA) where: Base-Base interactions energy: -323.998 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.381 local terms energy: -142.226287 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -458.359226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.359226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.564668 (E_RNA) where: Base-Base interactions energy: -316.065 where: short stacking energy: -151.680 Base-Backbone interact. energy: -0.729 local terms energy: -141.771213 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -42.917 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: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -405.469448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.469448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.650613 (E_RNA) where: Base-Base interactions energy: -285.524 where: short stacking energy: -122.530 Base-Backbone interact. energy: -0.131 local terms energy: -119.996242 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -33.480 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: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -347.692142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.692142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.876082 (E_RNA) where: Base-Base interactions energy: -224.054 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.864 local terms energy: -122.957591 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -323.638188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.638188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.749338 (E_RNA) where: Base-Base interactions energy: -217.953 where: short stacking energy: -98.142 Base-Backbone interact. energy: -0.606 local terms energy: -105.190532 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.111 (S_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: 453 Temperature: 1.300000 Total energy: -321.560401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.560401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.649150 (E_RNA) where: Base-Base interactions energy: -221.417 where: short stacking energy: -101.914 Base-Backbone interact. energy: -0.580 local terms energy: -99.651884 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.089 (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: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -305.086619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.086619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.133249 (E_RNA) where: Base-Base interactions energy: -195.910 where: short stacking energy: -87.950 Base-Backbone interact. energy: -0.321 local terms energy: -108.902532 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.047 (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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -492.842767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.842767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.846467 (E_RNA) where: Base-Base interactions energy: -343.281 where: short stacking energy: -160.562 Base-Backbone interact. energy: 0.210 local terms energy: -149.775730 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 0.004 (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: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -480.354289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.354289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.393483 (E_RNA) where: Base-Base interactions energy: -325.341 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.154 local terms energy: -154.899078 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.039 (S_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: 454 Temperature: 1.000000 Total energy: -475.650588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.650588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.650588 (E_RNA) where: Base-Base interactions energy: -323.833 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.396 local terms energy: -151.421078 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -471.065752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.065752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.126681 (E_RNA) where: Base-Base interactions energy: -322.032 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.582 local terms energy: -148.512558 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.061 (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: 454 Temperature: 1.100000 Total energy: -465.114656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.114656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144289 (E_RNA) where: Base-Base interactions energy: -323.355 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.293 local terms energy: -141.496674 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.030 (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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -400.704342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.704342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.078581 (E_RNA) where: Base-Base interactions energy: -260.121 where: short stacking energy: -124.284 Base-Backbone interact. energy: -0.222 local terms energy: -140.735504 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -344.285343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.285343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.285343 (E_RNA) where: Base-Base interactions energy: -237.325 where: short stacking energy: -111.775 Base-Backbone interact. energy: -1.029 local terms energy: -105.931992 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -305.676000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.676000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.696735 (E_RNA) where: Base-Base interactions energy: -204.213 where: short stacking energy: -81.976 Base-Backbone interact. energy: -0.156 local terms energy: -101.327556 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.021 (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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -319.592180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.592180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.928785 (E_RNA) where: Base-Base interactions energy: -224.278 where: short stacking energy: -98.615 Base-Backbone interact. energy: -1.386 local terms energy: -94.265002 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.337 (S_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: 454 Temperature: 1.350000 Total energy: -275.645220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.645220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.081479 (E_RNA) where: Base-Base interactions energy: -168.864 where: short stacking energy: -81.442 Base-Backbone interact. energy: -0.355 local terms energy: -106.861982 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.436 (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: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -472.616889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.616889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.618909 (E_RNA) where: Base-Base interactions energy: -326.716 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.584 local terms energy: -145.319426 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.002 (S_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: 455 Temperature: 0.950000 Total energy: -480.037054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.037054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.117766 (E_RNA) where: Base-Base interactions energy: -315.367 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.285 local terms energy: -164.465744 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.081 (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: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -478.765528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.765528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.888226 (E_RNA) where: Base-Base interactions energy: -320.463 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.171 local terms energy: -158.254532 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.123 (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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -449.846193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.846193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.970591 (E_RNA) where: Base-Base interactions energy: -307.208 where: short stacking energy: -139.767 Base-Backbone interact. energy: 0.899 local terms energy: -143.660751 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.124 (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: 455 Temperature: 1.100000 Total energy: -458.366384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.366384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.402474 (E_RNA) where: Base-Base interactions energy: -304.843 where: short stacking energy: -139.231 Base-Backbone interact. energy: -0.136 local terms energy: -153.423048 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -409.602974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.602974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.745500 (E_RNA) where: Base-Base interactions energy: -276.170 where: short stacking energy: -122.861 Base-Backbone interact. energy: -0.191 local terms energy: -133.384421 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.143 (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: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -342.059819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.059819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.203501 (E_RNA) where: Base-Base interactions energy: -232.500 where: short stacking energy: -106.127 Base-Backbone interact. energy: -1.093 local terms energy: -108.610633 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -344.916602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.916602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.292608 (E_RNA) where: Base-Base interactions energy: -222.886 where: short stacking energy: -100.769 Base-Backbone interact. energy: -0.135 local terms energy: -122.271938 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -26.636 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: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -320.467850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.467850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.538501 (E_RNA) where: Base-Base interactions energy: -223.196 where: short stacking energy: -90.602 Base-Backbone interact. energy: 0.039 local terms energy: -97.381658 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.071 (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: 455 Temperature: 1.350000 Total energy: -273.473180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.473180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.556576 (E_RNA) where: Base-Base interactions energy: -167.357 where: short stacking energy: -81.166 Base-Backbone interact. energy: -0.557 local terms energy: -105.642364 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -489.804608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.804608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.827032 (E_RNA) where: Base-Base interactions energy: -338.694 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.289 local terms energy: -150.843451 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.022 (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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -485.383372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.383372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450664 (E_RNA) where: Base-Base interactions energy: -333.317 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.004 local terms energy: -152.129426 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -483.562104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.562104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.638501 (E_RNA) where: Base-Base interactions energy: -334.952 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.953 local terms energy: -147.733293 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.076 (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: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -465.895553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.895553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.986870 (E_RNA) where: Base-Base interactions energy: -320.730 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.022 local terms energy: -145.234563 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.091 (S_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: 456 Temperature: 1.100000 Total energy: -458.719504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.719504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.930795 (E_RNA) where: Base-Base interactions energy: -316.300 where: short stacking energy: -144.182 Base-Backbone interact. energy: -0.341 local terms energy: -142.289472 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -44.048 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -422.778355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.778355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.379747 (E_RNA) where: Base-Base interactions energy: -288.053 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.345 local terms energy: -134.981364 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -376.486062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.486062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.598127 (E_RNA) where: Base-Base interactions energy: -257.283 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.232 local terms energy: -119.083238 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -341.163567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.163567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.483235 (E_RNA) where: Base-Base interactions energy: -231.634 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.342 local terms energy: -109.508048 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.320 (S_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: -308.896093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.896093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.976739 (E_RNA) where: Base-Base interactions energy: -204.572 where: short stacking energy: -94.074 Base-Backbone interact. energy: -0.306 local terms energy: -104.098945 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.081 (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: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -308.532952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.532952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.995685 (E_RNA) where: Base-Base interactions energy: -210.839 where: short stacking energy: -96.175 Base-Backbone interact. energy: -0.183 local terms energy: -97.972832 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -494.730128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.730128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.800467 (E_RNA) where: Base-Base interactions energy: -345.519 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.018 local terms energy: -149.262983 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.070 (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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -478.358613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.358613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.553622 (E_RNA) where: Base-Base interactions energy: -327.547 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.107 local terms energy: -150.899846 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -44.232 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -478.502831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.502831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.543130 (E_RNA) where: Base-Base interactions energy: -322.985 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.041 local terms energy: -155.517132 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -468.368228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.368228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.441693 (E_RNA) where: Base-Base interactions energy: -328.958 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.048 local terms energy: -139.436500 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -455.197022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.197022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.271761 (E_RNA) where: Base-Base interactions energy: -313.715 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.080 local terms energy: -141.476047 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -386.334673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.334673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.348010 (E_RNA) where: Base-Base interactions energy: -262.262 where: short stacking energy: -116.513 Base-Backbone interact. energy: 1.721 local terms energy: -125.806979 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -423.239273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.239273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.354318 (E_RNA) where: Base-Base interactions energy: -292.996 where: short stacking energy: -131.854 Base-Backbone interact. energy: -0.886 local terms energy: -129.472385 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -309.707813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.707813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.744869 (E_RNA) where: Base-Base interactions energy: -204.393 where: short stacking energy: -88.544 Base-Backbone interact. energy: 0.301 local terms energy: -105.652275 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.037 (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: 457 Temperature: 1.300000 Total energy: -296.921659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.921659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.207048 (E_RNA) where: Base-Base interactions energy: -197.873 where: short stacking energy: -99.003 Base-Backbone interact. energy: 0.175 local terms energy: -99.509034 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. 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: -309.512479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.512479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.567293 (E_RNA) where: Base-Base interactions energy: -209.618 where: short stacking energy: -95.148 Base-Backbone interact. energy: -0.537 local terms energy: -99.412300 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.055 (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: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -488.141327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.141327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.233874 (E_RNA) where: Base-Base interactions energy: -331.045 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.071 local terms energy: -157.117830 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -482.079709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.079709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.115220 (E_RNA) where: Base-Base interactions energy: -330.343 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.312 local terms energy: -151.460227 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.036 (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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -480.444145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.444145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.598880 (E_RNA) where: Base-Base interactions energy: -330.115 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.015 local terms energy: -150.468693 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -470.428109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.428109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.431834 (E_RNA) where: Base-Base interactions energy: -314.277 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.152 local terms energy: -156.002626 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.004 (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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -468.307748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.307748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.412635 (E_RNA) where: Base-Base interactions energy: -317.605 where: short stacking energy: -134.623 Base-Backbone interact. energy: -0.494 local terms energy: -150.314340 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.105 (S_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: 458 Temperature: 1.150000 Total energy: -423.339303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.339303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.483503 (E_RNA) where: Base-Base interactions energy: -296.505 where: short stacking energy: -126.789 Base-Backbone interact. energy: -1.247 local terms energy: -125.731432 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.144 (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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -379.064630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.064630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.072122 (E_RNA) where: Base-Base interactions energy: -256.637 where: short stacking energy: -119.329 Base-Backbone interact. energy: -0.982 local terms energy: -121.453584 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -299.497561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.497561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.544934 (E_RNA) where: Base-Base interactions energy: -207.414 where: short stacking energy: -92.653 Base-Backbone interact. energy: 1.915 local terms energy: -94.045928 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -291.277115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.277115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.411792 (E_RNA) where: Base-Base interactions energy: -200.218 where: short stacking energy: -80.571 Base-Backbone interact. energy: -0.552 local terms energy: -90.641450 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -261.372998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.372998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.578138 (E_RNA) where: Base-Base interactions energy: -170.117 where: short stacking energy: -63.212 Base-Backbone interact. energy: -0.476 local terms energy: -90.985272 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -9.435 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: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -485.959291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.959291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.007597 (E_RNA) where: Base-Base interactions energy: -333.075 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.370 local terms energy: -152.562574 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.048 (S_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: 459 Temperature: 0.950000 Total energy: -489.534804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.534804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.561121 (E_RNA) where: Base-Base interactions energy: -347.639 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.554 local terms energy: -141.367662 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -466.741033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.741033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.741033 (E_RNA) where: Base-Base interactions energy: -330.877 where: short stacking energy: -150.277 Base-Backbone interact. energy: -0.022 local terms energy: -135.842904 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -467.009562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.009562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.037710 (E_RNA) where: Base-Base interactions energy: -321.204 where: short stacking energy: -141.871 Base-Backbone interact. energy: 0.115 local terms energy: -145.948748 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. 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: -462.579467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.579467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.697797 (E_RNA) where: Base-Base interactions energy: -313.505 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.059 local terms energy: -149.133215 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.118 (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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -440.527503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.527503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.532676 (E_RNA) where: Base-Base interactions energy: -300.322 where: short stacking energy: -131.047 Base-Backbone interact. energy: 0.824 local terms energy: -141.034956 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.005 (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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -350.112285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.112285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.127911 (E_RNA) where: Base-Base interactions energy: -241.512 where: short stacking energy: -110.577 Base-Backbone interact. energy: 0.424 local terms energy: -109.039982 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.016 (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: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -294.574034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.574034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.694937 (E_RNA) where: Base-Base interactions energy: -189.874 where: short stacking energy: -95.242 Base-Backbone interact. energy: -0.003 local terms energy: -104.818073 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.121 (S_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: -289.211622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.211622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.361741 (E_RNA) where: Base-Base interactions energy: -179.032 where: short stacking energy: -72.250 Base-Backbone interact. energy: -0.252 local terms energy: -110.077830 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -263.434119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.434119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.487615 (E_RNA) where: Base-Base interactions energy: -189.074 where: short stacking energy: -80.995 Base-Backbone interact. energy: -0.407 local terms energy: -74.007391 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.053 (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: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -494.784965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.784965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.853060 (E_RNA) where: Base-Base interactions energy: -335.841 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.180 local terms energy: -158.832272 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.068 (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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -479.893110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.893110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.999909 (E_RNA) where: Base-Base interactions energy: -330.252 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.001 local terms energy: -149.746750 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.107 (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: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -474.784258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.784258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.787791 (E_RNA) where: Base-Base interactions energy: -322.454 where: short stacking energy: -153.860 Base-Backbone interact. energy: 1.228 local terms energy: -153.561992 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -464.661743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.661743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.737257 (E_RNA) where: Base-Base interactions energy: -316.429 where: short stacking energy: -139.235 Base-Backbone interact. energy: -1.087 local terms energy: -147.221830 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -446.692515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.692515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.768747 (E_RNA) where: Base-Base interactions energy: -305.536 where: short stacking energy: -140.448 Base-Backbone interact. energy: -0.157 local terms energy: -141.075747 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.076 (S_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: -440.195707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.195707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.351076 (E_RNA) where: Base-Base interactions energy: -301.469 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.223 local terms energy: -138.658858 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.155 (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: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -355.919137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.919137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.960351 (E_RNA) where: Base-Base interactions energy: -235.500 where: short stacking energy: -119.457 Base-Backbone interact. energy: -0.376 local terms energy: -120.084145 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -293.747397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.747397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.751460 (E_RNA) where: Base-Base interactions energy: -186.629 where: short stacking energy: -79.675 Base-Backbone interact. energy: -0.202 local terms energy: -106.920590 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -284.431563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.431563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.685088 (E_RNA) where: Base-Base interactions energy: -196.308 where: short stacking energy: -94.050 Base-Backbone interact. energy: -0.019 local terms energy: -88.357844 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.254 (S_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: 460 Temperature: 1.350000 Total energy: -269.182800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.182800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.188203 (E_RNA) where: Base-Base interactions energy: -177.928 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.640 local terms energy: -90.620027 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.005 (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: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -492.076517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.076517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.097313 (E_RNA) where: Base-Base interactions energy: -338.998 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.201 local terms energy: -152.898383 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -482.101405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.101405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.276754 (E_RNA) where: Base-Base interactions energy: -328.245 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.145 local terms energy: -153.886950 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.175 (S_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: 461 Temperature: 1.000000 Total energy: -467.707296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.707296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.899477 (E_RNA) where: Base-Base interactions energy: -320.736 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.103 local terms energy: -147.060235 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -42.964 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: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -460.125662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.125662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.186506 (E_RNA) where: Base-Base interactions energy: -326.734 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.002 local terms energy: -133.450404 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.061 (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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -438.043940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.043940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.110112 (E_RNA) where: Base-Base interactions energy: -297.091 where: short stacking energy: -139.045 Base-Backbone interact. energy: -0.021 local terms energy: -140.998101 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.066 (S_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: 461 Temperature: 1.150000 Total energy: -442.397318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.397318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.620533 (E_RNA) where: Base-Base interactions energy: -305.796 where: short stacking energy: -139.728 Base-Backbone interact. energy: -0.356 local terms energy: -136.469024 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -335.777382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.777382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.924869 (E_RNA) where: Base-Base interactions energy: -222.230 where: short stacking energy: -105.373 Base-Backbone interact. energy: -0.517 local terms energy: -113.177725 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.147 (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: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -294.924402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.924402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.972803 (E_RNA) where: Base-Base interactions energy: -193.841 where: short stacking energy: -89.836 Base-Backbone interact. energy: -0.624 local terms energy: -100.507987 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.048 (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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -269.316070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.316070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.452054 (E_RNA) where: Base-Base interactions energy: -177.622 where: short stacking energy: -76.716 Base-Backbone interact. energy: -0.380 local terms energy: -91.449321 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.136 (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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -267.694929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.694929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.191728 (E_RNA) where: Base-Base interactions energy: -168.987 where: short stacking energy: -79.651 Base-Backbone interact. energy: -0.328 local terms energy: -98.877146 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -11.717 Dist. restrs. and SS energy: 0.497 (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: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -492.338394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.338394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.382707 (E_RNA) where: Base-Base interactions energy: -342.206 where: short stacking energy: -149.108 Base-Backbone interact. energy: 0.118 local terms energy: -150.294638 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.044 (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: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -478.093601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.093601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.218059 (E_RNA) where: Base-Base interactions energy: -328.690 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.006 local terms energy: -149.521710 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.124 (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: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -478.059890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.059890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.079924 (E_RNA) where: Base-Base interactions energy: -328.955 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.002 local terms energy: -149.122453 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -470.062149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.062149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.123978 (E_RNA) where: Base-Base interactions energy: -328.063 where: short stacking energy: -147.946 Base-Backbone interact. energy: -0.001 local terms energy: -142.059372 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -444.137224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.137224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.214087 (E_RNA) where: Base-Base interactions energy: -314.434 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.099 local terms energy: -129.681257 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.077 (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: 462 Temperature: 1.150000 Total energy: -417.800472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.800472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.835207 (E_RNA) where: Base-Base interactions energy: -286.733 where: short stacking energy: -120.335 Base-Backbone interact. energy: -0.281 local terms energy: -130.822032 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -354.478579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.478579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.662651 (E_RNA) where: Base-Base interactions energy: -241.766 where: short stacking energy: -106.105 Base-Backbone interact. energy: -0.039 local terms energy: -112.857090 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -289.643016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.643016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.643016 (E_RNA) where: Base-Base interactions energy: -189.378 where: short stacking energy: -86.075 Base-Backbone interact. energy: -0.438 local terms energy: -99.827257 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -308.885617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.885617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.975320 (E_RNA) where: Base-Base interactions energy: -200.668 where: short stacking energy: -96.072 Base-Backbone interact. energy: -0.520 local terms energy: -107.787523 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -268.356465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.356465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.374478 (E_RNA) where: Base-Base interactions energy: -172.780 where: short stacking energy: -73.199 Base-Backbone interact. energy: 1.235 local terms energy: -96.829483 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.018 (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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -496.211497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.211497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.243185 (E_RNA) where: Base-Base interactions energy: -340.442 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.129 local terms energy: -155.671516 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.032 (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: 463 Temperature: 0.950000 Total energy: -480.699031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.699031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.711673 (E_RNA) where: Base-Base interactions energy: -331.892 where: short stacking energy: -149.953 Base-Backbone interact. energy: -0.708 local terms energy: -148.111733 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -480.793735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.793735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.845662 (E_RNA) where: Base-Base interactions energy: -334.232 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.063 local terms energy: -146.551447 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -477.343206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.343206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.343206 (E_RNA) where: Base-Base interactions energy: -333.662 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.112 local terms energy: -143.569136 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -466.749613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.749613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.770689 (E_RNA) where: Base-Base interactions energy: -319.524 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.021 local terms energy: -147.225896 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.021 (S_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: 463 Temperature: 1.150000 Total energy: -405.513718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.513718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.676975 (E_RNA) where: Base-Base interactions energy: -265.232 where: short stacking energy: -124.823 Base-Backbone interact. energy: -0.234 local terms energy: -140.210973 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.163 (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: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -395.430348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.430348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.756704 (E_RNA) where: Base-Base interactions energy: -264.642 where: short stacking energy: -123.457 Base-Backbone interact. energy: -0.431 local terms energy: -130.683466 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. 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: -284.573701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.573701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.857563 (E_RNA) where: Base-Base interactions energy: -190.004 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.716 local terms energy: -94.138105 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -295.918096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.918096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.248598 (E_RNA) where: Base-Base interactions energy: -184.352 where: short stacking energy: -81.676 Base-Backbone interact. energy: -1.012 local terms energy: -110.884861 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 0.331 (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: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -278.125828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.125828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.205179 (E_RNA) where: Base-Base interactions energy: -176.299 where: short stacking energy: -82.268 Base-Backbone interact. energy: -1.595 local terms energy: -100.310648 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -489.982849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.982849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.093754 (E_RNA) where: Base-Base interactions energy: -333.194 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.432 local terms energy: -156.468004 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.111 (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: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -490.678295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.678295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.678295 (E_RNA) where: Base-Base interactions energy: -344.855 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.291 local terms energy: -145.532792 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -486.783295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.783295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.811901 (E_RNA) where: Base-Base interactions energy: -335.281 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.684 local terms energy: -150.846699 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -470.924691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.924691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.001753 (E_RNA) where: Base-Base interactions energy: -324.849 where: short stacking energy: -151.734 Base-Backbone interact. energy: -1.395 local terms energy: -144.757541 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.077 (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: 464 Temperature: 1.100000 Total energy: -461.560135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.560135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.628435 (E_RNA) where: Base-Base interactions energy: -314.979 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.843 local terms energy: -145.807117 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.068 (S_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: 464 Temperature: 1.150000 Total energy: -406.632466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.632466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.673093 (E_RNA) where: Base-Base interactions energy: -269.186 where: short stacking energy: -117.125 Base-Backbone interact. energy: -0.223 local terms energy: -137.263957 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.041 (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: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -372.132103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.132103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.290838 (E_RNA) where: Base-Base interactions energy: -247.747 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.153 local terms energy: -124.391042 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -299.978274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.978274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.978274 (E_RNA) where: Base-Base interactions energy: -203.090 where: short stacking energy: -93.453 Base-Backbone interact. energy: -0.350 local terms energy: -96.538072 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -291.047186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.047186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.506741 (E_RNA) where: Base-Base interactions energy: -172.242 where: short stacking energy: -81.354 Base-Backbone interact. energy: 0.176 local terms energy: -119.441348 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -16.723 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -275.481142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.481142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.626004 (E_RNA) where: Base-Base interactions energy: -172.526 where: short stacking energy: -85.765 Base-Backbone interact. energy: -0.664 local terms energy: -102.435997 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -486.003390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.003390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.147135 (E_RNA) where: Base-Base interactions energy: -335.522 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.169 local terms energy: -150.455906 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.144 (S_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: 465 Temperature: 0.950000 Total energy: -479.236716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.236716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.343824 (E_RNA) where: Base-Base interactions energy: -324.884 where: short stacking energy: -143.845 Base-Backbone interact. energy: -0.210 local terms energy: -154.250253 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.107 (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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -471.407673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.407673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.437856 (E_RNA) where: Base-Base interactions energy: -324.552 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.368 local terms energy: -146.517486 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -461.747847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.747847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.066466 (E_RNA) where: Base-Base interactions energy: -313.789 where: short stacking energy: -143.229 Base-Backbone interact. energy: -0.419 local terms energy: -147.858021 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.319 (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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -461.366787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.366787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.591236 (E_RNA) where: Base-Base interactions energy: -312.889 where: short stacking energy: -147.593 Base-Backbone interact. energy: -1.015 local terms energy: -147.688139 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -46.220 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -397.985745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.985745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.027550 (E_RNA) where: Base-Base interactions energy: -271.593 where: short stacking energy: -121.320 Base-Backbone interact. energy: -1.012 local terms energy: -125.421929 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -366.855103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.855103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.001124 (E_RNA) where: Base-Base interactions energy: -245.975 where: short stacking energy: -95.617 Base-Backbone interact. energy: 4.455 local terms energy: -125.480997 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -297.869884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.869884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.418957 (E_RNA) where: Base-Base interactions energy: -191.957 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.152 local terms energy: -106.310311 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -20.266 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -289.954739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.954739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.207255 (E_RNA) where: Base-Base interactions energy: -182.516 where: short stacking energy: -85.393 Base-Backbone interact. energy: -0.324 local terms energy: -107.367390 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -23.539 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -273.386434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.386434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.727866 (E_RNA) where: Base-Base interactions energy: -175.236 where: short stacking energy: -87.971 Base-Backbone interact. energy: -1.071 local terms energy: -97.420095 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.341 (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: 466 Temperature: 0.900000 Total energy: -490.701466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.701466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.701466 (E_RNA) where: Base-Base interactions energy: -332.357 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.106 local terms energy: -158.237882 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -489.043292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.043292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.043292 (E_RNA) where: Base-Base interactions energy: -337.257 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.007 local terms energy: -151.779093 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -468.171049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.171049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.192394 (E_RNA) where: Base-Base interactions energy: -320.715 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.713 local terms energy: -146.764526 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.021 (S_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: 466 Temperature: 1.050000 Total energy: -455.698886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.698886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.792890 (E_RNA) where: Base-Base interactions energy: -317.639 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.095 local terms energy: -138.058576 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.094 (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: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -456.194195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.194195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.262402 (E_RNA) where: Base-Base interactions energy: -320.200 where: short stacking energy: -145.463 Base-Backbone interact. energy: 0.315 local terms energy: -136.378073 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.068 (S_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: 466 Temperature: 1.150000 Total energy: -393.491517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.491517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.732096 (E_RNA) where: Base-Base interactions energy: -262.574 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.006 local terms energy: -131.152096 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -404.051330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.051330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.254844 (E_RNA) where: Base-Base interactions energy: -284.522 where: short stacking energy: -122.526 Base-Backbone interact. energy: -0.165 local terms energy: -119.568051 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -308.834547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.834547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.220528 (E_RNA) where: Base-Base interactions energy: -202.397 where: short stacking energy: -89.268 Base-Backbone interact. energy: -0.466 local terms energy: -106.356815 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -297.043726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.043726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.079715 (E_RNA) where: Base-Base interactions energy: -197.333 where: short stacking energy: -82.920 Base-Backbone interact. energy: -1.069 local terms energy: -98.678313 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.036 (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: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -284.120960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.120960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.251494 (E_RNA) where: Base-Base interactions energy: -176.878 where: short stacking energy: -83.513 Base-Backbone interact. energy: -0.429 local terms energy: -106.944356 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -489.017102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.017102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.150028 (E_RNA) where: Base-Base interactions energy: -329.794 where: short stacking energy: -152.347 Base-Backbone interact. energy: -0.216 local terms energy: -159.139646 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.133 (S_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: 467 Temperature: 0.950000 Total energy: -480.696178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.696178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.767527 (E_RNA) where: Base-Base interactions energy: -333.075 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.412 local terms energy: -147.281013 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.071 (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: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -465.077302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.077302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.240876 (E_RNA) where: Base-Base interactions energy: -316.765 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.906 local terms energy: -147.570285 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.164 (S_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: 467 Temperature: 1.050000 Total energy: -466.482872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.482872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.560250 (E_RNA) where: Base-Base interactions energy: -321.432 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.008 local terms energy: -145.120199 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.077 (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: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -465.670470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.670470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.855185 (E_RNA) where: Base-Base interactions energy: -324.632 where: short stacking energy: -145.508 Base-Backbone interact. energy: -0.548 local terms energy: -140.674693 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.185 (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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -436.984106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.984106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.124161 (E_RNA) where: Base-Base interactions energy: -296.318 where: short stacking energy: -134.266 Base-Backbone interact. energy: -0.002 local terms energy: -140.804268 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.140 (S_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: 467 Temperature: 1.200000 Total energy: -389.822252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.822252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.182200 (E_RNA) where: Base-Base interactions energy: -279.571 where: short stacking energy: -133.722 Base-Backbone interact. energy: -0.083 local terms energy: -110.528050 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -37.118 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: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -291.397683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.397683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.599418 (E_RNA) where: Base-Base interactions energy: -190.662 where: short stacking energy: -97.506 Base-Backbone interact. energy: -0.249 local terms energy: -100.688338 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.202 (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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -299.538265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.538265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.538265 (E_RNA) where: Base-Base interactions energy: -203.089 where: short stacking energy: -85.286 Base-Backbone interact. energy: 2.188 local terms energy: -98.637334 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -280.746747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.746747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.847259 (E_RNA) where: Base-Base interactions energy: -172.361 where: short stacking energy: -75.548 Base-Backbone interact. energy: -0.207 local terms energy: -108.279389 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -489.626680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.626680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.735578 (E_RNA) where: Base-Base interactions energy: -342.124 where: short stacking energy: -158.602 Base-Backbone interact. energy: 0.413 local terms energy: -148.024762 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.109 (S_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: 468 Temperature: 0.950000 Total energy: -483.570627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.570627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.645412 (E_RNA) where: Base-Base interactions energy: -335.412 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.012 local terms energy: -148.221448 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -456.788355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.788355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.976977 (E_RNA) where: Base-Base interactions energy: -312.167 where: short stacking energy: -139.364 Base-Backbone interact. energy: 0.377 local terms energy: -145.186562 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.189 (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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -472.406502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.406502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.409182 (E_RNA) where: Base-Base interactions energy: -329.362 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.097 local terms energy: -142.950586 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -453.840974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.840974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.917064 (E_RNA) where: Base-Base interactions energy: -301.270 where: short stacking energy: -138.573 Base-Backbone interact. energy: -0.512 local terms energy: -152.135589 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.076 (S_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: 468 Temperature: 1.150000 Total energy: -422.131877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.131877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.333547 (E_RNA) where: Base-Base interactions energy: -292.320 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.060 local terms energy: -129.953351 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.202 (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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -300.958635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.958635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.980532 (E_RNA) where: Base-Base interactions energy: -189.229 where: short stacking energy: -92.364 Base-Backbone interact. energy: 0.897 local terms energy: -112.648013 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.022 (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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -378.121651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.121651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.232491 (E_RNA) where: Base-Base interactions energy: -258.467 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.128 local terms energy: -119.637811 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. 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: -294.094423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.094423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.143160 (E_RNA) where: Base-Base interactions energy: -184.609 where: short stacking energy: -79.097 Base-Backbone interact. energy: -0.055 local terms energy: -109.479768 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.049 (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: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -262.684901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.684901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.721795 (E_RNA) where: Base-Base interactions energy: -173.212 where: short stacking energy: -81.660 Base-Backbone interact. energy: -0.326 local terms energy: -89.183528 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -488.703671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.703671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.772623 (E_RNA) where: Base-Base interactions energy: -331.182 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.021 local terms energy: -157.569578 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -46.294 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: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -474.691360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.691360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.813078 (E_RNA) where: Base-Base interactions energy: -332.231 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.444 local terms energy: -142.137686 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.122 (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: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -485.392438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.392438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.401941 (E_RNA) where: Base-Base interactions energy: -339.872 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.574 local terms energy: -144.955542 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -471.478945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.478945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.607340 (E_RNA) where: Base-Base interactions energy: -323.083 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.443 local terms energy: -148.081417 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -424.438058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.438058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.564609 (E_RNA) where: Base-Base interactions energy: -279.686 where: short stacking energy: -135.381 Base-Backbone interact. energy: -0.126 local terms energy: -144.752538 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.127 (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: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -403.063101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.063101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.063101 (E_RNA) where: Base-Base interactions energy: -276.114 where: short stacking energy: -123.553 Base-Backbone interact. energy: -0.510 local terms energy: -126.439001 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -330.274327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.274327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.539894 (E_RNA) where: Base-Base interactions energy: -218.264 where: short stacking energy: -94.464 Base-Backbone interact. energy: -0.142 local terms energy: -112.134240 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.266 (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: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -333.884865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.884865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.349320 (E_RNA) where: Base-Base interactions energy: -227.014 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.763 local terms energy: -106.572192 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. 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: -290.125599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.125599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.165758 (E_RNA) where: Base-Base interactions energy: -176.289 where: short stacking energy: -76.224 Base-Backbone interact. energy: -0.166 local terms energy: -113.710035 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.040 (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: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -298.919018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.919018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.121092 (E_RNA) where: Base-Base interactions energy: -189.555 where: short stacking energy: -89.457 Base-Backbone interact. energy: -0.126 local terms energy: -109.440056 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -495.919055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.919055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.927722 (E_RNA) where: Base-Base interactions energy: -351.717 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.759 local terms energy: -143.452280 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -486.066902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.066902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.093662 (E_RNA) where: Base-Base interactions energy: -331.557 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.008 local terms energy: -154.527979 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -480.466914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.466914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.469912 (E_RNA) where: Base-Base interactions energy: -329.640 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.027 local terms energy: -150.803203 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.003 (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: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -466.997933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.997933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.057447 (E_RNA) where: Base-Base interactions energy: -320.073 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.054 local terms energy: -146.930300 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.060 (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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -414.153000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.153000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.315780 (E_RNA) where: Base-Base interactions energy: -278.876 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.116 local terms energy: -135.323457 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.163 (S_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: 470 Temperature: 1.150000 Total energy: -398.780130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.780130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.789418 (E_RNA) where: Base-Base interactions energy: -276.091 where: short stacking energy: -117.715 Base-Backbone interact. energy: -0.679 local terms energy: -122.019465 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -339.748806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.748806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.753739 (E_RNA) where: Base-Base interactions energy: -234.720 where: short stacking energy: -107.906 Base-Backbone interact. energy: 0.718 local terms energy: -105.751351 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.005 (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: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -326.883166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.883166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.018900 (E_RNA) where: Base-Base interactions energy: -213.755 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.301 local terms energy: -112.962693 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.136 (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: 470 Temperature: 1.300000 Total energy: -292.798605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.798605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.804033 (E_RNA) where: Base-Base interactions energy: -190.001 where: short stacking energy: -88.085 Base-Backbone interact. energy: 1.126 local terms energy: -103.929614 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.005 (S_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: 470 Temperature: 1.350000 Total energy: -303.416300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.416300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.653686 (E_RNA) where: Base-Base interactions energy: -200.663 where: short stacking energy: -89.092 Base-Backbone interact. energy: 0.484 local terms energy: -103.474059 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -27.326 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: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -486.947210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.947210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.985778 (E_RNA) where: Base-Base interactions energy: -331.603 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.004 local terms energy: -155.378940 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -470.047724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.047724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.101662 (E_RNA) where: Base-Base interactions energy: -320.336 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.087 local terms energy: -149.678922 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -474.886118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.886118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.918215 (E_RNA) where: Base-Base interactions energy: -326.369 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.182 local terms energy: -148.367148 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: -442.005396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.005396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.027082 (E_RNA) where: Base-Base interactions energy: -309.772 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.043 local terms energy: -132.212301 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.022 (S_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: 471 Temperature: 1.100000 Total energy: -440.166682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.166682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.297225 (E_RNA) where: Base-Base interactions energy: -310.892 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.631 local terms energy: -128.774603 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.131 (S_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: -419.455245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.455245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.569000 (E_RNA) where: Base-Base interactions energy: -281.156 where: short stacking energy: -135.948 Base-Backbone interact. energy: 0.646 local terms energy: -139.059159 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.114 (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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -336.284956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.284956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.567459 (E_RNA) where: Base-Base interactions energy: -220.691 where: short stacking energy: -96.859 Base-Backbone interact. energy: -0.127 local terms energy: -115.750113 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -294.816336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.816336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.932981 (E_RNA) where: Base-Base interactions energy: -188.654 where: short stacking energy: -87.431 Base-Backbone interact. energy: 0.218 local terms energy: -106.497274 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.117 (S_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: 471 Temperature: 1.300000 Total energy: -308.741103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.741103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.049703 (E_RNA) where: Base-Base interactions energy: -206.913 where: short stacking energy: -99.086 Base-Backbone interact. energy: -0.153 local terms energy: -101.983615 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -21.728 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: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -301.404746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.404746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.743118 (E_RNA) where: Base-Base interactions energy: -195.859 where: short stacking energy: -76.705 Base-Backbone interact. energy: 0.060 local terms energy: -105.943335 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.338 (S_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: 472 Temperature: 0.900000 Total energy: -493.452713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.452713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.674650 (E_RNA) where: Base-Base interactions energy: -335.092 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.574 local terms energy: -158.008820 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: 0.222 (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: 472 Temperature: 0.950000 Total energy: -472.166951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.166951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.369921 (E_RNA) where: Base-Base interactions energy: -329.085 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.509 local terms energy: -142.775557 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.203 (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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -482.196336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.196336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.339976 (E_RNA) where: Base-Base interactions energy: -327.259 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.010 local terms energy: -155.070799 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.144 (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: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -467.639075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.639075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.857682 (E_RNA) where: Base-Base interactions energy: -322.865 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.045 local terms energy: -144.947761 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -455.301036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.301036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.563973 (E_RNA) where: Base-Base interactions energy: -313.528 where: short stacking energy: -142.815 Base-Backbone interact. energy: 0.760 local terms energy: -142.796192 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.263 (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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -425.242117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.242117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.288923 (E_RNA) where: Base-Base interactions energy: -289.564 where: short stacking energy: -123.557 Base-Backbone interact. energy: -0.113 local terms energy: -135.612458 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.047 (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: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -355.498517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.498517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.510844 (E_RNA) where: Base-Base interactions energy: -237.973 where: short stacking energy: -109.380 Base-Backbone interact. energy: -0.953 local terms energy: -116.585361 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -31.837 Dist. restrs. and SS energy: 0.012 (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: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -294.556586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.556586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.635854 (E_RNA) where: Base-Base interactions energy: -189.296 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.963 local terms energy: -104.376690 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.079 (S_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: 472 Temperature: 1.300000 Total energy: -307.720318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.720318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.888112 (E_RNA) where: Base-Base interactions energy: -197.936 where: short stacking energy: -85.116 Base-Backbone interact. energy: -0.277 local terms energy: -109.675393 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.168 (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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -277.186333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.186333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.390748 (E_RNA) where: Base-Base interactions energy: -172.384 where: short stacking energy: -76.263 Base-Backbone interact. energy: -0.386 local terms energy: -104.621159 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.204 (S_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: 473 Temperature: 0.900000 Total energy: -492.500154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.500154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.572306 (E_RNA) where: Base-Base interactions energy: -337.169 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.741 local terms energy: -154.662435 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.072 (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: 473 Temperature: 0.950000 Total energy: -479.975969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.975969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.975969 (E_RNA) where: Base-Base interactions energy: -329.986 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.461 local terms energy: -149.528594 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -475.471491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.471491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.632079 (E_RNA) where: Base-Base interactions energy: -324.894 where: short stacking energy: -149.271 Base-Backbone interact. energy: -0.026 local terms energy: -150.712348 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.161 (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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -461.573094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.573094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.635410 (E_RNA) where: Base-Base interactions energy: -316.701 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.383 local terms energy: -144.551767 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -461.823938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.823938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.971646 (E_RNA) where: Base-Base interactions energy: -316.339 where: short stacking energy: -142.801 Base-Backbone interact. energy: 0.677 local terms energy: -146.309930 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.148 (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: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -383.567986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.567986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.567986 (E_RNA) where: Base-Base interactions energy: -263.639 where: short stacking energy: -115.109 Base-Backbone interact. energy: -0.191 local terms energy: -119.737790 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -413.098262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.098262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.210721 (E_RNA) where: Base-Base interactions energy: -280.522 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.915 local terms energy: -131.773297 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -320.029273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.029273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.054690 (E_RNA) where: Base-Base interactions energy: -210.399 where: short stacking energy: -94.981 Base-Backbone interact. energy: 2.405 local terms energy: -112.061355 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.025 (S_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: 473 Temperature: 1.300000 Total energy: -321.442628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.442628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.627869 (E_RNA) where: Base-Base interactions energy: -211.426 where: short stacking energy: -96.372 Base-Backbone interact. energy: -0.926 local terms energy: -109.276023 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.185 (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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -273.837871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.837871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.059483 (E_RNA) where: Base-Base interactions energy: -188.535 where: short stacking energy: -87.603 Base-Backbone interact. energy: -0.175 local terms energy: -85.349703 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -488.268966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.268966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.377916 (E_RNA) where: Base-Base interactions energy: -335.731 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.042 local terms energy: -152.605465 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -482.296033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.296033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.405329 (E_RNA) where: Base-Base interactions energy: -328.201 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.030 local terms energy: -154.174263 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.109 (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: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -461.470738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.470738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.479462 (E_RNA) where: Base-Base interactions energy: -318.929 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.225 local terms energy: -142.326129 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.009 (S_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: 474 Temperature: 1.050000 Total energy: -463.211482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.211482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.279472 (E_RNA) where: Base-Base interactions energy: -318.710 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.120 local terms energy: -144.449527 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -433.489200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.489200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.636328 (E_RNA) where: Base-Base interactions energy: -301.370 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.358 local terms energy: -131.908871 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -382.992493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.992493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126184 (E_RNA) where: Base-Base interactions energy: -256.555 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.006 local terms energy: -126.564426 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -393.107406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.107406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.377011 (E_RNA) where: Base-Base interactions energy: -260.652 where: short stacking energy: -120.293 Base-Backbone interact. energy: 1.794 local terms energy: -134.518726 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -36.422 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: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -327.700409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.700409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.764160 (E_RNA) where: Base-Base interactions energy: -214.935 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.465 local terms energy: -112.363567 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.064 (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: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -327.810060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.810060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.861734 (E_RNA) where: Base-Base interactions energy: -225.869 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.525 local terms energy: -101.467456 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.052 (S_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: 474 Temperature: 1.350000 Total energy: -273.561596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.561596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.561596 (E_RNA) where: Base-Base interactions energy: -173.258 where: short stacking energy: -78.331 Base-Backbone interact. energy: -0.474 local terms energy: -99.830233 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -483.154504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.154504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.179086 (E_RNA) where: Base-Base interactions energy: -329.115 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.035 local terms energy: -154.029554 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.025 (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: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -485.328090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.328090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.329576 (E_RNA) where: Base-Base interactions energy: -324.347 where: short stacking energy: -145.537 Base-Backbone interact. energy: -0.558 local terms energy: -160.424233 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.001 (S_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: 475 Temperature: 1.000000 Total energy: -459.803396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.803396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.803396 (E_RNA) where: Base-Base interactions energy: -321.675 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.011 local terms energy: -138.117108 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -462.150931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.150931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.158222 (E_RNA) where: Base-Base interactions energy: -320.564 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.031 local terms energy: -141.563727 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -434.432204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.432204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.826945 (E_RNA) where: Base-Base interactions energy: -301.967 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.343 local terms energy: -132.516701 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -402.536548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.536548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.727789 (E_RNA) where: Base-Base interactions energy: -263.828 where: short stacking energy: -122.953 Base-Backbone interact. energy: -0.336 local terms energy: -138.563772 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -389.891146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.891146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.945214 (E_RNA) where: Base-Base interactions energy: -258.221 where: short stacking energy: -114.529 Base-Backbone interact. energy: -0.109 local terms energy: -131.615452 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.054 (S_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: 475 Temperature: 1.250000 Total energy: -326.205504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.205504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.319820 (E_RNA) where: Base-Base interactions energy: -213.022 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.721 local terms energy: -112.576649 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.114 (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: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -290.080148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.080148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.239208 (E_RNA) where: Base-Base interactions energy: -188.905 where: short stacking energy: -95.156 Base-Backbone interact. energy: -0.218 local terms energy: -101.116471 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.159 (S_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: 475 Temperature: 1.350000 Total energy: -269.989636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.989636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.007379 (E_RNA) where: Base-Base interactions energy: -178.826 where: short stacking energy: -87.035 Base-Backbone interact. energy: -1.895 local terms energy: -89.286360 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.018 (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: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -483.915203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.915203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.951032 (E_RNA) where: Base-Base interactions energy: -333.615 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.371 local terms energy: -149.965188 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -485.726473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.726473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.879563 (E_RNA) where: Base-Base interactions energy: -330.654 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.042 local terms energy: -155.184224 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.153 (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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -471.835357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.835357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.902157 (E_RNA) where: Base-Base interactions energy: -318.262 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.312 local terms energy: -153.328121 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.067 (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: 476 Temperature: 1.050000 Total energy: -458.869034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.869034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.898531 (E_RNA) where: Base-Base interactions energy: -321.522 where: short stacking energy: -141.365 Base-Backbone interact. energy: -0.200 local terms energy: -137.176541 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.029 (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: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -444.978151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.978151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.013674 (E_RNA) where: Base-Base interactions energy: -312.316 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.130 local terms energy: -132.567709 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -412.160136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.160136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.777725 (E_RNA) where: Base-Base interactions energy: -279.132 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.022 local terms energy: -133.623474 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.850 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -405.070355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.070355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.145002 (E_RNA) where: Base-Base interactions energy: -287.211 where: short stacking energy: -129.179 Base-Backbone interact. energy: -0.991 local terms energy: -116.943124 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.075 (S_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: 476 Temperature: 1.250000 Total energy: -342.407705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.407705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.541318 (E_RNA) where: Base-Base interactions energy: -226.652 where: short stacking energy: -111.268 Base-Backbone interact. energy: -0.048 local terms energy: -115.840954 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.134 (S_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: 476 Temperature: 1.300000 Total energy: -254.761641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.761641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.805671 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -67.816 Base-Backbone interact. energy: -0.966 local terms energy: -93.002468 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -252.737912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.737912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.860659 (E_RNA) where: Base-Base interactions energy: -162.990 where: short stacking energy: -71.672 Base-Backbone interact. energy: -0.290 local terms energy: -89.580438 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -495.954018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.954018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.954018 (E_RNA) where: Base-Base interactions energy: -339.113 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.078 local terms energy: -156.763281 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -481.918404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.918404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.918404 (E_RNA) where: Base-Base interactions energy: -328.972 where: short stacking energy: -146.342 Base-Backbone interact. energy: 0.331 local terms energy: -153.277472 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -467.232999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.232999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.326523 (E_RNA) where: Base-Base interactions energy: -315.926 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.046 local terms energy: -151.353959 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -43.619 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. 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: -460.804477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.804477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.876891 (E_RNA) where: Base-Base interactions energy: -316.599 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.095 local terms energy: -144.182389 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.072 (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: 477 Temperature: 1.100000 Total energy: -445.682522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.682522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.831385 (E_RNA) where: Base-Base interactions energy: -317.703 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.029 local terms energy: -128.099138 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -423.770157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.770157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.884927 (E_RNA) where: Base-Base interactions energy: -292.316 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.202 local terms energy: -131.366950 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -437.407934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.407934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.407934 (E_RNA) where: Base-Base interactions energy: -307.095 where: short stacking energy: -140.399 Base-Backbone interact. energy: 1.452 local terms energy: -131.765471 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -353.599271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.599271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.729015 (E_RNA) where: Base-Base interactions energy: -224.526 where: short stacking energy: -100.453 Base-Backbone interact. energy: -0.199 local terms energy: -129.004398 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.130 (S_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: 477 Temperature: 1.300000 Total energy: -288.347977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.347977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.584409 (E_RNA) where: Base-Base interactions energy: -191.039 where: short stacking energy: -84.849 Base-Backbone interact. energy: -0.334 local terms energy: -97.211273 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -268.818173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.818173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.988466 (E_RNA) where: Base-Base interactions energy: -158.409 where: short stacking energy: -71.037 Base-Backbone interact. energy: 2.659 local terms energy: -113.239215 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.170 (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: 478 Temperature: 0.900000 Total energy: -498.306924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.306924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.358921 (E_RNA) where: Base-Base interactions energy: -345.177 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.166 local terms energy: -153.016095 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.052 (S_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: 478 Temperature: 0.950000 Total energy: -488.710436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.710436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.723572 (E_RNA) where: Base-Base interactions energy: -340.353 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.005 local terms energy: -148.365225 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.013 (S_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: 478 Temperature: 1.000000 Total energy: -477.839381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.839381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.021969 (E_RNA) where: Base-Base interactions energy: -332.116 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.285 local terms energy: -145.620937 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.183 (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: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -464.197906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.197906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.312262 (E_RNA) where: Base-Base interactions energy: -318.200 where: short stacking energy: -141.480 Base-Backbone interact. energy: -0.600 local terms energy: -145.512097 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -457.241638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.241638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.302549 (E_RNA) where: Base-Base interactions energy: -312.234 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.171 local terms energy: -144.898214 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -398.615714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.615714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.663908 (E_RNA) where: Base-Base interactions energy: -259.399 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.135 local terms energy: -139.130385 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -435.324856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.324856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.420461 (E_RNA) where: Base-Base interactions energy: -301.766 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.842 local terms energy: -132.812613 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.096 (S_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: 478 Temperature: 1.250000 Total energy: -352.184054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.184054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.222715 (E_RNA) where: Base-Base interactions energy: -227.566 where: short stacking energy: -107.907 Base-Backbone interact. energy: -0.785 local terms energy: -123.871667 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.039 (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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -297.705822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.705822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.728227 (E_RNA) where: Base-Base interactions energy: -185.889 where: short stacking energy: -80.041 Base-Backbone interact. energy: 1.217 local terms energy: -113.056112 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.022 (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: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -291.619730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.619730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.670093 (E_RNA) where: Base-Base interactions energy: -194.679 where: short stacking energy: -83.347 Base-Backbone interact. energy: -0.246 local terms energy: -96.744682 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.050 (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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -492.280129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.280129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.302673 (E_RNA) where: Base-Base interactions energy: -335.097 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.088 local terms energy: -157.117358 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.023 (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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -486.131156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.131156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.131156 (E_RNA) where: Base-Base interactions energy: -338.688 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.013 local terms energy: -147.430214 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -471.186136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.186136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.186136 (E_RNA) where: Base-Base interactions energy: -320.941 where: short stacking energy: -143.689 Base-Backbone interact. energy: -0.062 local terms energy: -150.183880 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -456.294275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.294275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.302845 (E_RNA) where: Base-Base interactions energy: -317.049 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.085 local terms energy: -139.169247 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -453.814529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.814529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.824792 (E_RNA) where: Base-Base interactions energy: -305.714 where: short stacking energy: -135.891 Base-Backbone interact. energy: -0.100 local terms energy: -148.010387 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -446.400375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.400375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.414146 (E_RNA) where: Base-Base interactions energy: -302.929 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.257 local terms energy: -143.228056 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -390.927797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.927797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.160022 (E_RNA) where: Base-Base interactions energy: -272.046 where: short stacking energy: -132.190 Base-Backbone interact. energy: -0.129 local terms energy: -118.984643 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.232 (S_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: 479 Temperature: 1.250000 Total energy: -328.509827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.509827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.615653 (E_RNA) where: Base-Base interactions energy: -212.754 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.378 local terms energy: -115.483851 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -297.464240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.464240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.733360 (E_RNA) where: Base-Base interactions energy: -195.559 where: short stacking energy: -92.357 Base-Backbone interact. energy: -0.685 local terms energy: -101.489065 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.269 (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: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -314.205927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.205927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.572673 (E_RNA) where: Base-Base interactions energy: -208.904 where: short stacking energy: -100.021 Base-Backbone interact. energy: 0.365 local terms energy: -106.034049 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.367 (S_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: 480 Temperature: 0.900000 Total energy: -487.653166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.653166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.722448 (E_RNA) where: Base-Base interactions energy: -339.273 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.131 local terms energy: -148.318374 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -40.422 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: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -487.437813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.437813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.480624 (E_RNA) where: Base-Base interactions energy: -331.899 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.077 local terms energy: -155.504940 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -467.849188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.849188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.014686 (E_RNA) where: Base-Base interactions energy: -321.227 where: short stacking energy: -144.963 Base-Backbone interact. energy: 0.066 local terms energy: -146.853606 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.165 (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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -455.316737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.316737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.393427 (E_RNA) where: Base-Base interactions energy: -318.991 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.308 local terms energy: -136.093785 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.077 (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: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -454.704209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.704209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.755430 (E_RNA) where: Base-Base interactions energy: -309.836 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.101 local terms energy: -144.818601 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.051 (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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -433.714276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.714276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.889252 (E_RNA) where: Base-Base interactions energy: -296.882 where: short stacking energy: -124.728 Base-Backbone interact. energy: -1.395 local terms energy: -135.611922 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.175 (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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -401.154119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.154119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.200549 (E_RNA) where: Base-Base interactions energy: -266.473 where: short stacking energy: -113.608 Base-Backbone interact. energy: -0.067 local terms energy: -134.660274 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.046 (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: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -367.072047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.072047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.103367 (E_RNA) where: Base-Base interactions energy: -248.374 where: short stacking energy: -117.558 Base-Backbone interact. energy: -0.175 local terms energy: -118.554445 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.031 (S_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: 480 Temperature: 1.300000 Total energy: -307.520725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.520725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.913266 (E_RNA) where: Base-Base interactions energy: -209.749 where: short stacking energy: -86.964 Base-Backbone interact. energy: -0.356 local terms energy: -97.808728 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. 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: -272.120383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.120383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.256313 (E_RNA) where: Base-Base interactions energy: -186.762 where: short stacking energy: -95.116 Base-Backbone interact. energy: -0.117 local terms energy: -85.377212 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.136 (S_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: 481 Temperature: 0.900000 Total energy: -492.451849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.451849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.538739 (E_RNA) where: Base-Base interactions energy: -336.257 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.104 local terms energy: -156.177893 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.087 (S_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: 481 Temperature: 0.950000 Total energy: -488.833333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.833333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.886009 (E_RNA) where: Base-Base interactions energy: -327.718 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.991 local terms energy: -160.176559 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -472.661638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.661638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.676209 (E_RNA) where: Base-Base interactions energy: -326.972 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.039 local terms energy: -145.665169 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.015 (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: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -452.140030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.140030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.396915 (E_RNA) where: Base-Base interactions energy: -315.151 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.174 local terms energy: -137.071692 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.257 (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: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -463.615305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.615305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.742221 (E_RNA) where: Base-Base interactions energy: -328.421 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.063 local terms energy: -135.257404 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.127 (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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -431.532838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.532838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.594880 (E_RNA) where: Base-Base interactions energy: -297.143 where: short stacking energy: -126.445 Base-Backbone interact. energy: -0.461 local terms energy: -133.991024 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -396.667574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.667574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.800845 (E_RNA) where: Base-Base interactions energy: -259.546 where: short stacking energy: -113.278 Base-Backbone interact. energy: -0.181 local terms energy: -137.073652 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.133 (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: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -333.220055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.220055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.459055 (E_RNA) where: Base-Base interactions energy: -228.354 where: short stacking energy: -107.053 Base-Backbone interact. energy: 2.638 local terms energy: -107.743352 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -24.537 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -284.328962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.328962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.535305 (E_RNA) where: Base-Base interactions energy: -180.352 where: short stacking energy: -75.347 Base-Backbone interact. energy: -0.389 local terms energy: -103.794439 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. 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: -322.982147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.982147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.133570 (E_RNA) where: Base-Base interactions energy: -214.252 where: short stacking energy: -99.320 Base-Backbone interact. energy: 1.080 local terms energy: -109.962239 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.151 (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: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -490.647593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.647593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.748430 (E_RNA) where: Base-Base interactions energy: -336.479 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.126 local terms energy: -154.142916 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.101 (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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -491.945070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.945070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.958594 (E_RNA) where: Base-Base interactions energy: -334.729 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.320 local terms energy: -156.909604 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -471.515373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.515373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.613477 (E_RNA) where: Base-Base interactions energy: -323.182 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.281 local terms energy: -148.150896 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.098 (S_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: -460.866560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.866560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.932753 (E_RNA) where: Base-Base interactions energy: -317.942 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.002 local terms energy: -142.989454 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.066 (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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -433.954433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.954433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.964840 (E_RNA) where: Base-Base interactions energy: -303.147 where: short stacking energy: -131.627 Base-Backbone interact. energy: -0.509 local terms energy: -130.309504 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -449.585477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.585477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.818180 (E_RNA) where: Base-Base interactions energy: -307.437 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.104 local terms energy: -142.277109 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.233 (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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -394.220566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.220566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.259648 (E_RNA) where: Base-Base interactions energy: -276.398 where: short stacking energy: -129.070 Base-Backbone interact. energy: -0.011 local terms energy: -117.850604 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.039 (S_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: 482 Temperature: 1.250000 Total energy: -334.123542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.123542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.291136 (E_RNA) where: Base-Base interactions energy: -225.985 where: short stacking energy: -105.750 Base-Backbone interact. energy: -0.473 local terms energy: -107.832580 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -314.512947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.512947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.590177 (E_RNA) where: Base-Base interactions energy: -206.240 where: short stacking energy: -102.620 Base-Backbone interact. energy: -0.367 local terms energy: -107.983693 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.077 (S_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: 482 Temperature: 1.350000 Total energy: -271.102371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.102371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147072 (E_RNA) where: Base-Base interactions energy: -181.525 where: short stacking energy: -78.784 Base-Backbone interact. energy: 0.301 local terms energy: -89.922721 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.045 (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: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -488.624162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.624162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.688188 (E_RNA) where: Base-Base interactions energy: -336.341 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.002 local terms energy: -152.345126 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -485.067489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.067489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.101801 (E_RNA) where: Base-Base interactions energy: -330.786 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.003 local terms energy: -154.313034 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.034 (S_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: 483 Temperature: 1.000000 Total energy: -469.532942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.532942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.550670 (E_RNA) where: Base-Base interactions energy: -322.939 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.555 local terms energy: -146.056997 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.018 (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: 483 Temperature: 1.050000 Total energy: -443.995579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.995579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.266680 (E_RNA) where: Base-Base interactions energy: -304.736 where: short stacking energy: -147.882 Base-Backbone interact. energy: 0.734 local terms energy: -140.264642 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -40.723 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -450.838398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.838398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.838398 (E_RNA) where: Base-Base interactions energy: -324.235 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.037 local terms energy: -126.566645 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -454.198333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.198333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.203257 (E_RNA) where: Base-Base interactions energy: -312.003 where: short stacking energy: -137.786 Base-Backbone interact. energy: -1.053 local terms energy: -141.147258 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.005 (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: 483 Temperature: 1.200000 Total energy: -395.954386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.954386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.137042 (E_RNA) where: Base-Base interactions energy: -263.595 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.016 local terms energy: -132.526074 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.183 (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: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -300.923155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.923155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.054892 (E_RNA) where: Base-Base interactions energy: -203.651 where: short stacking energy: -94.643 Base-Backbone interact. energy: -0.545 local terms energy: -96.858728 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.132 (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: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -343.413202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.413202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.811460 (E_RNA) where: Base-Base interactions energy: -224.953 where: short stacking energy: -101.448 Base-Backbone interact. energy: 0.482 local terms energy: -119.341241 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.398 (S_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: 483 Temperature: 1.350000 Total energy: -277.080132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.080132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.091993 (E_RNA) where: Base-Base interactions energy: -175.706 where: short stacking energy: -85.404 Base-Backbone interact. energy: -0.247 local terms energy: -101.138577 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.012 (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: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -489.430435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.430435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.453843 (E_RNA) where: Base-Base interactions energy: -336.210 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.359 local terms energy: -152.884664 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.023 (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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -482.188837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.188837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.218169 (E_RNA) where: Base-Base interactions energy: -329.556 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.868 local terms energy: -151.793967 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.029 (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: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -439.377743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.377743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.445485 (E_RNA) where: Base-Base interactions energy: -293.248 where: short stacking energy: -145.229 Base-Backbone interact. energy: -0.839 local terms energy: -145.358241 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -462.918804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.918804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.932906 (E_RNA) where: Base-Base interactions energy: -320.742 where: short stacking energy: -146.011 Base-Backbone interact. energy: -0.356 local terms energy: -141.835557 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.014 (S_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: -461.034402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.034402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.044243 (E_RNA) where: Base-Base interactions energy: -321.286 where: short stacking energy: -144.493 Base-Backbone interact. energy: 1.474 local terms energy: -141.232096 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -408.668973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.668973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.691344 (E_RNA) where: Base-Base interactions energy: -273.273 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.703 local terms energy: -134.715313 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.022 (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: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -401.276667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.276667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.313183 (E_RNA) where: Base-Base interactions energy: -271.356 where: short stacking energy: -126.369 Base-Backbone interact. energy: -0.001 local terms energy: -129.955933 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.037 (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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -314.371152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.371152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.530013 (E_RNA) where: Base-Base interactions energy: -198.193 where: short stacking energy: -99.692 Base-Backbone interact. energy: -0.942 local terms energy: -115.395830 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.159 (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: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -372.097145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.097145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.196522 (E_RNA) where: Base-Base interactions energy: -258.875 where: short stacking energy: -115.047 Base-Backbone interact. energy: -0.584 local terms energy: -112.737622 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.099 (S_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: 484 Temperature: 1.350000 Total energy: -278.443948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.443948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.773704 (E_RNA) where: Base-Base interactions energy: -181.437 where: short stacking energy: -81.162 Base-Backbone interact. energy: -0.345 local terms energy: -96.991066 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.330 (S_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: 485 Temperature: 0.900000 Total energy: -490.976466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.976466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.034838 (E_RNA) where: Base-Base interactions energy: -333.275 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.239 local terms energy: -157.521089 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.058 (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: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -485.921522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.921522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.921522 (E_RNA) where: Base-Base interactions energy: -325.208 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.029 local terms energy: -160.684966 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -438.364456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.364456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.378434 (E_RNA) where: Base-Base interactions energy: -291.400 where: short stacking energy: -137.972 Base-Backbone interact. energy: -0.593 local terms energy: -146.385425 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -452.915847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.915847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.039979 (E_RNA) where: Base-Base interactions energy: -315.305 where: short stacking energy: -139.119 Base-Backbone interact. energy: -0.205 local terms energy: -137.529456 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.124 (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: 485 Temperature: 1.100000 Total energy: -463.666380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.666380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.745955 (E_RNA) where: Base-Base interactions energy: -323.491 where: short stacking energy: -148.033 Base-Backbone interact. energy: -0.353 local terms energy: -139.901909 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -411.809973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.809973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.014353 (E_RNA) where: Base-Base interactions energy: -275.510 where: short stacking energy: -126.758 Base-Backbone interact. energy: 0.102 local terms energy: -136.606039 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.204 (S_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: 485 Temperature: 1.200000 Total energy: -393.146859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.146859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.161408 (E_RNA) where: Base-Base interactions energy: -268.415 where: short stacking energy: -116.841 Base-Backbone interact. energy: -0.020 local terms energy: -124.726180 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -317.995433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.995433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.122556 (E_RNA) where: Base-Base interactions energy: -212.054 where: short stacking energy: -102.917 Base-Backbone interact. energy: 0.379 local terms energy: -106.448170 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -294.859919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.859919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.923252 (E_RNA) where: Base-Base interactions energy: -181.704 where: short stacking energy: -83.502 Base-Backbone interact. energy: -0.105 local terms energy: -113.114029 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.063 (S_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: 485 Temperature: 1.350000 Total energy: -268.779095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.779095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.934499 (E_RNA) where: Base-Base interactions energy: -169.194 where: short stacking energy: -78.280 Base-Backbone interact. energy: 1.138 local terms energy: -100.878325 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.155 (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: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -499.772080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.772080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.821779 (E_RNA) where: Base-Base interactions energy: -342.211 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.403 local terms energy: -157.207239 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.050 (S_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: 486 Temperature: 0.950000 Total energy: -486.003518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.003518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.068408 (E_RNA) where: Base-Base interactions energy: -330.774 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.003 local terms energy: -155.291393 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -46.360 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: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -473.097411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.097411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.350553 (E_RNA) where: Base-Base interactions energy: -323.494 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.160 local terms energy: -149.696537 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -43.523 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: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -423.682718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.682718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.715965 (E_RNA) where: Base-Base interactions energy: -279.013 where: short stacking energy: -123.684 Base-Backbone interact. energy: -1.371 local terms energy: -143.331331 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.033 (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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -413.843965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.843965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.983911 (E_RNA) where: Base-Base interactions energy: -283.861 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.214 local terms energy: -129.908730 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -452.984432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.984432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.168122 (E_RNA) where: Base-Base interactions energy: -316.256 where: short stacking energy: -142.685 Base-Backbone interact. energy: -0.660 local terms energy: -136.251855 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.184 (S_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: 486 Temperature: 1.200000 Total energy: -388.179750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.179750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.420942 (E_RNA) where: Base-Base interactions energy: -248.521 where: short stacking energy: -110.237 Base-Backbone interact. energy: -0.034 local terms energy: -139.865751 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.241 (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: 486 Temperature: 1.250000 Total energy: -321.400890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.400890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.653050 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -97.350 Base-Backbone interact. energy: -0.028 local terms energy: -112.937301 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.252 (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: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -287.068855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.068855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.248359 (E_RNA) where: Base-Base interactions energy: -181.397 where: short stacking energy: -80.760 Base-Backbone interact. energy: -0.248 local terms energy: -105.602822 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.180 (S_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: 486 Temperature: 1.350000 Total energy: -319.614166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.614166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.639008 (E_RNA) where: Base-Base interactions energy: -216.092 where: short stacking energy: -100.689 Base-Backbone interact. energy: -1.551 local terms energy: -101.996616 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.025 (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: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -493.379458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.379458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.419182 (E_RNA) where: Base-Base interactions energy: -329.790 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.039 local terms energy: -163.589709 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.040 (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: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -486.176969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.176969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.176969 (E_RNA) where: Base-Base interactions energy: -332.013 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.005 local terms energy: -154.159430 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -461.462602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.462602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.566945 (E_RNA) where: Base-Base interactions energy: -317.722 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.443 local terms energy: -143.402294 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -408.795959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.795959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.968585 (E_RNA) where: Base-Base interactions energy: -281.829 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.590 local terms energy: -126.550326 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -416.115050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.115050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.213896 (E_RNA) where: Base-Base interactions energy: -277.573 where: short stacking energy: -130.779 Base-Backbone interact. energy: -0.721 local terms energy: -137.920180 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.099 (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: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -460.510687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.510687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.611290 (E_RNA) where: Base-Base interactions energy: -318.459 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.584 local terms energy: -141.568247 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -386.829906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.829906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.960985 (E_RNA) where: Base-Base interactions energy: -256.597 where: short stacking energy: -116.816 Base-Backbone interact. energy: 0.713 local terms energy: -131.076812 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.131 (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: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -333.199468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.199468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.371059 (E_RNA) where: Base-Base interactions energy: -223.796 where: short stacking energy: -107.150 Base-Backbone interact. energy: -1.031 local terms energy: -108.544062 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -320.151044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.151044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.377623 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -107.842 Base-Backbone interact. energy: 1.501 local terms energy: -110.226390 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.227 (S_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: 487 Temperature: 1.350000 Total energy: -317.229117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.229117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.330783 (E_RNA) where: Base-Base interactions energy: -210.685 where: short stacking energy: -93.196 Base-Backbone interact. energy: -0.484 local terms energy: -106.162101 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.102 (S_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: 488 Temperature: 0.900000 Total energy: -493.340420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.340420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.414756 (E_RNA) where: Base-Base interactions energy: -327.333 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.018 local terms energy: -166.063901 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -477.509527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.509527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.561898 (E_RNA) where: Base-Base interactions energy: -326.348 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.453 local terms energy: -150.760834 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.052 (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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -476.571846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.571846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.614045 (E_RNA) where: Base-Base interactions energy: -327.492 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.173 local terms energy: -148.949734 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.042 (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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -423.708202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.708202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.768204 (E_RNA) where: Base-Base interactions energy: -285.699 where: short stacking energy: -139.133 Base-Backbone interact. energy: -0.331 local terms energy: -137.737418 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.060 (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: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -450.086588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.086588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.249697 (E_RNA) where: Base-Base interactions energy: -311.269 where: short stacking energy: -147.057 Base-Backbone interact. energy: 0.086 local terms energy: -139.066987 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -431.097488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.097488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.488931 (E_RNA) where: Base-Base interactions energy: -290.454 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.065 local terms energy: -140.969211 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.391 (S_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: 488 Temperature: 1.200000 Total energy: -399.539734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.539734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.657923 (E_RNA) where: Base-Base interactions energy: -266.526 where: short stacking energy: -127.261 Base-Backbone interact. energy: -0.406 local terms energy: -132.725269 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.118 (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: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -316.723272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.723272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.786841 (E_RNA) where: Base-Base interactions energy: -208.402 where: short stacking energy: -87.462 Base-Backbone interact. energy: 1.566 local terms energy: -109.950591 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.064 (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: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -332.164826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.164826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.165932 (E_RNA) where: Base-Base interactions energy: -220.476 where: short stacking energy: -87.768 Base-Backbone interact. energy: 0.175 local terms energy: -111.864348 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.001 (S_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: 488 Temperature: 1.350000 Total energy: -260.315515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.315515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.422400 (E_RNA) where: Base-Base interactions energy: -171.567 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.952 local terms energy: -87.903623 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.107 (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: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -499.389929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.389929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.426834 (E_RNA) where: Base-Base interactions energy: -346.001 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.002 local terms energy: -153.422939 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -480.594803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.594803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.594803 (E_RNA) where: Base-Base interactions energy: -326.833 where: short stacking energy: -147.723 Base-Backbone interact. energy: 0.426 local terms energy: -154.187242 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -459.918688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.918688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.935752 (E_RNA) where: Base-Base interactions energy: -314.358 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.141 local terms energy: -145.436769 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.017 (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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -462.247806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.247806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.277871 (E_RNA) where: Base-Base interactions energy: -321.634 where: short stacking energy: -149.132 Base-Backbone interact. energy: -0.022 local terms energy: -140.622525 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.030 (S_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: 489 Temperature: 1.100000 Total energy: -415.796058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.796058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.971111 (E_RNA) where: Base-Base interactions energy: -286.735 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.775 local terms energy: -128.460220 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -414.591572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.591572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.632013 (E_RNA) where: Base-Base interactions energy: -282.702 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.120 local terms energy: -131.810309 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.040 (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: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -413.225973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.225973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.229816 (E_RNA) where: Base-Base interactions energy: -272.801 where: short stacking energy: -124.018 Base-Backbone interact. energy: -0.142 local terms energy: -140.286149 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.004 (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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -326.578855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.578855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.586085 (E_RNA) where: Base-Base interactions energy: -215.597 where: short stacking energy: -94.942 Base-Backbone interact. energy: -0.849 local terms energy: -110.140223 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.007 (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: 489 Temperature: 1.300000 Total energy: -343.506148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.506148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.630740 (E_RNA) where: Base-Base interactions energy: -225.320 where: short stacking energy: -103.885 Base-Backbone interact. energy: 0.069 local terms energy: -118.379795 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.125 (S_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: 489 Temperature: 1.350000 Total energy: -297.020316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.020316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.260954 (E_RNA) where: Base-Base interactions energy: -188.084 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.321 local terms energy: -108.856268 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 0.241 (S_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: 490 Temperature: 0.900000 Total energy: -493.060938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.060938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.153307 (E_RNA) where: Base-Base interactions energy: -341.543 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.167 local terms energy: -151.443227 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -480.941500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.941500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.965415 (E_RNA) where: Base-Base interactions energy: -342.237 where: short stacking energy: -156.680 Base-Backbone interact. energy: 0.290 local terms energy: -139.018186 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.024 (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: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -465.825924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.825924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.853174 (E_RNA) where: Base-Base interactions energy: -323.942 where: short stacking energy: -146.219 Base-Backbone interact. energy: 0.372 local terms energy: -142.283305 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -468.924465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.924465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.083202 (E_RNA) where: Base-Base interactions energy: -319.755 where: short stacking energy: -151.590 Base-Backbone interact. energy: 1.783 local terms energy: -151.110767 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -418.210828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.210828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.243334 (E_RNA) where: Base-Base interactions energy: -290.359 where: short stacking energy: -132.528 Base-Backbone interact. energy: -0.237 local terms energy: -127.647310 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -396.115929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.115929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.176570 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -125.573 Base-Backbone interact. energy: -1.300 local terms energy: -126.038942 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.061 (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: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -353.840569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.840569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.965450 (E_RNA) where: Base-Base interactions energy: -228.914 where: short stacking energy: -108.968 Base-Backbone interact. energy: -0.381 local terms energy: -124.670726 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.125 (S_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: 490 Temperature: 1.250000 Total energy: -363.246149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.246149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.369618 (E_RNA) where: Base-Base interactions energy: -243.865 where: short stacking energy: -117.075 Base-Backbone interact. energy: -0.009 local terms energy: -119.495004 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.123 (S_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: 490 Temperature: 1.300000 Total energy: -341.583705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.583705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.685066 (E_RNA) where: Base-Base interactions energy: -233.634 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.337 local terms energy: -107.713501 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.101 (S_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: 490 Temperature: 1.350000 Total energy: -272.708596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.708596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.910038 (E_RNA) where: Base-Base interactions energy: -172.902 where: short stacking energy: -72.732 Base-Backbone interact. energy: 0.613 local terms energy: -100.621112 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -16.680 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: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -487.722242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.722242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.866230 (E_RNA) where: Base-Base interactions energy: -335.062 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.323 local terms energy: -152.481039 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -471.865396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.865396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.884150 (E_RNA) where: Base-Base interactions energy: -328.690 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.099 local terms energy: -143.095133 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.019 (S_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: 491 Temperature: 1.000000 Total energy: -468.726975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.726975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.749112 (E_RNA) where: Base-Base interactions energy: -317.049 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.167 local terms energy: -151.532962 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -483.277447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.277447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.330279 (E_RNA) where: Base-Base interactions energy: -334.553 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.004 local terms energy: -148.773620 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -422.556529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.556529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.800875 (E_RNA) where: Base-Base interactions energy: -283.466 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.036 local terms energy: -139.298946 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -392.104493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.104493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.501064 (E_RNA) where: Base-Base interactions energy: -262.322 where: short stacking energy: -120.198 Base-Backbone interact. energy: -0.985 local terms energy: -129.193903 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -372.858329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.858329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.054280 (E_RNA) where: Base-Base interactions energy: -253.461 where: short stacking energy: -115.596 Base-Backbone interact. energy: 1.541 local terms energy: -121.134127 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 0.196 (S_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: 491 Temperature: 1.250000 Total energy: -334.346407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.346407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.346407 (E_RNA) where: Base-Base interactions energy: -225.739 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.435 local terms energy: -108.173204 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -359.030549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.030549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.114381 (E_RNA) where: Base-Base interactions energy: -239.480 where: short stacking energy: -105.797 Base-Backbone interact. energy: -0.172 local terms energy: -119.462924 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.084 (S_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: 491 Temperature: 1.350000 Total energy: -285.022987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.022987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.298355 (E_RNA) where: Base-Base interactions energy: -179.281 where: short stacking energy: -83.045 Base-Backbone interact. energy: -0.385 local terms energy: -105.632775 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -14.815 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: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -493.556261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.556261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.556261 (E_RNA) where: Base-Base interactions energy: -334.197 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.002 local terms energy: -159.357560 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -473.162228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.162228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.190579 (E_RNA) where: Base-Base interactions energy: -321.113 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.784 local terms energy: -151.292708 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.028 (S_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: 492 Temperature: 1.000000 Total energy: -473.536640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.536640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.560608 (E_RNA) where: Base-Base interactions energy: -320.055 where: short stacking energy: -145.127 Base-Backbone interact. energy: -0.711 local terms energy: -152.794495 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.024 (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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -448.792434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.792434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.841995 (E_RNA) where: Base-Base interactions energy: -302.901 where: short stacking energy: -135.816 Base-Backbone interact. energy: -0.990 local terms energy: -144.951587 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.050 (S_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: 492 Temperature: 1.100000 Total energy: -373.210428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.210428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.538007 (E_RNA) where: Base-Base interactions energy: -251.292 where: short stacking energy: -123.525 Base-Backbone interact. energy: 0.550 local terms energy: -122.795788 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -27.822 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: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -397.963078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.963078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.970219 (E_RNA) where: Base-Base interactions energy: -269.545 where: short stacking energy: -123.104 Base-Backbone interact. energy: -0.109 local terms energy: -128.316044 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -392.010759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.010759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.156851 (E_RNA) where: Base-Base interactions energy: -261.412 where: short stacking energy: -127.223 Base-Backbone interact. energy: 2.347 local terms energy: -133.091201 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.146 (S_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: 492 Temperature: 1.250000 Total energy: -339.526512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.526512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.631205 (E_RNA) where: Base-Base interactions energy: -227.445 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.199 local terms energy: -111.986927 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -361.315287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.315287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.454291 (E_RNA) where: Base-Base interactions energy: -246.531 where: short stacking energy: -101.267 Base-Backbone interact. energy: 0.317 local terms energy: -115.240240 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.139 (S_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: 492 Temperature: 1.350000 Total energy: -278.073861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.073861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.109149 (E_RNA) where: Base-Base interactions energy: -185.328 where: short stacking energy: -90.959 Base-Backbone interact. energy: -0.228 local terms energy: -92.553336 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.035 (S_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: 493 Temperature: 0.900000 Total energy: -492.948523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.948523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.964217 (E_RNA) where: Base-Base interactions energy: -337.083 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.027 local terms energy: -155.853930 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.016 (S_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: 493 Temperature: 0.950000 Total energy: -482.584670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.584670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.902340 (E_RNA) where: Base-Base interactions energy: -329.840 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.017 local terms energy: -153.045709 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.318 (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: 493 Temperature: 1.000000 Total energy: -464.475409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.475409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.643689 (E_RNA) where: Base-Base interactions energy: -316.368 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.578 local terms energy: -147.697758 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.168 (S_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: 493 Temperature: 1.050000 Total energy: -469.107373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.107373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.144540 (E_RNA) where: Base-Base interactions energy: -328.276 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.060 local terms energy: -140.809293 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.037 (S_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: 493 Temperature: 1.100000 Total energy: -354.583196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.583196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.666965 (E_RNA) where: Base-Base interactions energy: -241.622 where: short stacking energy: -111.091 Base-Backbone interact. energy: 1.259 local terms energy: -114.304079 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.084 (S_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: 493 Temperature: 1.150000 Total energy: -385.393516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.393516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.461797 (E_RNA) where: Base-Base interactions energy: -267.347 where: short stacking energy: -123.681 Base-Backbone interact. energy: -0.705 local terms energy: -117.409561 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.068 (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: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -374.910845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.910845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.065657 (E_RNA) where: Base-Base interactions energy: -258.014 where: short stacking energy: -123.777 Base-Backbone interact. energy: -0.093 local terms energy: -116.959106 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -331.657638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.657638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.777583 (E_RNA) where: Base-Base interactions energy: -221.660 where: short stacking energy: -95.068 Base-Backbone interact. energy: -0.890 local terms energy: -109.228150 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.120 (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: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -311.259380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.259380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.460714 (E_RNA) where: Base-Base interactions energy: -210.003 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.352 local terms energy: -101.105460 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -25.883 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: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -289.555325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.555325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.555325 (E_RNA) where: Base-Base interactions energy: -191.487 where: short stacking energy: -93.703 Base-Backbone interact. energy: -0.100 local terms energy: -97.967959 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -494.205650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.205650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.252209 (E_RNA) where: Base-Base interactions energy: -336.606 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.661 local terms energy: -156.985130 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.047 (S_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: 494 Temperature: 0.950000 Total energy: -481.818611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.818611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.854333 (E_RNA) where: Base-Base interactions energy: -327.768 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.012 local terms energy: -154.074533 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.036 (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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -479.190089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.190089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.206889 (E_RNA) where: Base-Base interactions energy: -325.957 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.101 local terms energy: -153.148022 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.017 (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: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -462.045575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.045575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.096324 (E_RNA) where: Base-Base interactions energy: -321.024 where: short stacking energy: -149.727 Base-Backbone interact. energy: -0.325 local terms energy: -140.747822 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.051 (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: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -402.788400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.788400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.953775 (E_RNA) where: Base-Base interactions energy: -271.776 where: short stacking energy: -126.574 Base-Backbone interact. energy: -0.728 local terms energy: -130.449816 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.165 (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: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -386.613789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.613789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.620642 (E_RNA) where: Base-Base interactions energy: -255.094 where: short stacking energy: -113.006 Base-Backbone interact. energy: -0.054 local terms energy: -131.473084 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.007 (S_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: 494 Temperature: 1.200000 Total energy: -404.649690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.649690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.696606 (E_RNA) where: Base-Base interactions energy: -280.119 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.930 local terms energy: -123.647622 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.047 (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: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -336.120137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.120137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.175972 (E_RNA) where: Base-Base interactions energy: -217.017 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.755 local terms energy: -118.404034 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.056 (S_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: 494 Temperature: 1.300000 Total energy: -316.269790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.269790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.433628 (E_RNA) where: Base-Base interactions energy: -206.927 where: short stacking energy: -90.461 Base-Backbone interact. energy: -0.022 local terms energy: -109.484402 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.164 (S_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: 494 Temperature: 1.350000 Total energy: -291.156485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.156485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.213265 (E_RNA) where: Base-Base interactions energy: -203.413 where: short stacking energy: -99.752 Base-Backbone interact. energy: 0.031 local terms energy: -87.832069 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -17.370 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: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -482.474018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.474018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.474018 (E_RNA) where: Base-Base interactions energy: -336.267 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.366 local terms energy: -145.840867 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -480.363871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.363871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376227 (E_RNA) where: Base-Base interactions energy: -329.307 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.124 local terms energy: -150.945190 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.012 (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: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -483.673102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.673102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.713268 (E_RNA) where: Base-Base interactions energy: -329.306 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.005 local terms energy: -154.401924 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.040 (S_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: 495 Temperature: 1.050000 Total energy: -466.316929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.316929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.424114 (E_RNA) where: Base-Base interactions energy: -324.391 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.747 local terms energy: -141.285774 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.107 (S_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: 495 Temperature: 1.100000 Total energy: -401.725902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.725902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.900050 (E_RNA) where: Base-Base interactions energy: -266.356 where: short stacking energy: -123.191 Base-Backbone interact. energy: -1.255 local terms energy: -134.288351 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -32.261 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: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -387.913966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.913966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.010278 (E_RNA) where: Base-Base interactions energy: -262.644 where: short stacking energy: -127.185 Base-Backbone interact. energy: 0.109 local terms energy: -125.475297 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -348.389665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.389665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.561398 (E_RNA) where: Base-Base interactions energy: -234.319 where: short stacking energy: -99.979 Base-Backbone interact. energy: -0.448 local terms energy: -113.794310 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.172 (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: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -343.144527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.144527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.364663 (E_RNA) where: Base-Base interactions energy: -234.713 where: short stacking energy: -104.740 Base-Backbone interact. energy: -0.264 local terms energy: -108.387904 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.220 (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: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -329.666117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.666117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.830832 (E_RNA) where: Base-Base interactions energy: -228.194 where: short stacking energy: -107.239 Base-Backbone interact. energy: -0.467 local terms energy: -101.169789 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.165 (S_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: 495 Temperature: 1.350000 Total energy: -287.675106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.675106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.722229 (E_RNA) where: Base-Base interactions energy: -183.448 where: short stacking energy: -77.937 Base-Backbone interact. energy: 0.264 local terms energy: -104.538349 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.047 (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: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -486.723046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.723046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.766784 (E_RNA) where: Base-Base interactions energy: -335.169 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.749 local terms energy: -150.848534 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.044 (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: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -478.205082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.205082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.244056 (E_RNA) where: Base-Base interactions energy: -331.932 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.162 local terms energy: -146.149978 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.039 (S_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: 496 Temperature: 1.000000 Total energy: -475.278524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.278524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.286451 (E_RNA) where: Base-Base interactions energy: -332.419 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.004 local terms energy: -142.863391 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.008 (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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -470.392080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.392080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.421047 (E_RNA) where: Base-Base interactions energy: -324.727 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.025 local terms energy: -145.668532 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.029 (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: 496 Temperature: 1.100000 Total energy: -417.209811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.209811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.282024 (E_RNA) where: Base-Base interactions energy: -271.441 where: short stacking energy: -120.087 Base-Backbone interact. energy: -0.468 local terms energy: -145.373033 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.072 (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: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -407.453175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.453175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.498856 (E_RNA) where: Base-Base interactions energy: -272.398 where: short stacking energy: -114.252 Base-Backbone interact. energy: -0.103 local terms energy: -134.998289 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.046 (S_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: 496 Temperature: 1.200000 Total energy: -353.396912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.396912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.721669 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -95.275 Base-Backbone interact. energy: -0.215 local terms energy: -117.478502 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -328.029346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.029346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.029346 (E_RNA) where: Base-Base interactions energy: -213.574 where: short stacking energy: -100.141 Base-Backbone interact. energy: -0.160 local terms energy: -114.295573 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -326.099219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.099219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.184056 (E_RNA) where: Base-Base interactions energy: -221.069 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.943 local terms energy: -104.172702 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.085 (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: 496 Temperature: 1.350000 Total energy: -273.679109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.679109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.811926 (E_RNA) where: Base-Base interactions energy: -170.860 where: short stacking energy: -76.584 Base-Backbone interact. energy: -0.201 local terms energy: -102.750674 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.133 (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: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -495.067945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.067945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.100687 (E_RNA) where: Base-Base interactions energy: -330.872 where: short stacking energy: -147.533 Base-Backbone interact. energy: -0.873 local terms energy: -163.356021 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.033 (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: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -483.188436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.188436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.218095 (E_RNA) where: Base-Base interactions energy: -336.874 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.016 local terms energy: -146.327396 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.030 (S_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: 497 Temperature: 1.000000 Total energy: -482.784426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.784426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.793761 (E_RNA) where: Base-Base interactions energy: -332.083 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.699 local terms energy: -150.012286 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.009 (S_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: 497 Temperature: 1.050000 Total energy: -471.012960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.012960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.064819 (E_RNA) where: Base-Base interactions energy: -325.849 where: short stacking energy: -151.321 Base-Backbone interact. energy: -1.615 local terms energy: -143.600886 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -408.709636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.709636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.917741 (E_RNA) where: Base-Base interactions energy: -283.387 where: short stacking energy: -130.342 Base-Backbone interact. energy: -0.201 local terms energy: -125.329400 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.208 (S_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: 497 Temperature: 1.150000 Total energy: -399.937008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.937008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.967444 (E_RNA) where: Base-Base interactions energy: -276.049 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.929 local terms energy: -122.989344 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.030 (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: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -357.256175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.256175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.361142 (E_RNA) where: Base-Base interactions energy: -252.703 where: short stacking energy: -110.618 Base-Backbone interact. energy: 2.156 local terms energy: -106.814723 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.105 (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: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -318.180080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.180080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.182581 (E_RNA) where: Base-Base interactions energy: -212.802 where: short stacking energy: -97.030 Base-Backbone interact. energy: -0.395 local terms energy: -104.985628 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.003 (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: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -290.017039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.017039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.030634 (E_RNA) where: Base-Base interactions energy: -193.992 where: short stacking energy: -95.747 Base-Backbone interact. energy: 0.838 local terms energy: -96.876922 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.014 (S_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: 497 Temperature: 1.350000 Total energy: -283.416839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.416839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.608100 (E_RNA) where: Base-Base interactions energy: -183.873 where: short stacking energy: -81.764 Base-Backbone interact. energy: -0.299 local terms energy: -99.435638 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 0.191 (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: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -493.740783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.740783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.915543 (E_RNA) where: Base-Base interactions energy: -333.801 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.005 local terms energy: -160.109355 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -485.173492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.173492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.186467 (E_RNA) where: Base-Base interactions energy: -330.447 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.255 local terms energy: -154.485067 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -478.847385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.847385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.976708 (E_RNA) where: Base-Base interactions energy: -329.364 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.011 local terms energy: -149.602172 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.129 (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: 498 Temperature: 1.050000 Total energy: -453.377938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.377938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.431893 (E_RNA) where: Base-Base interactions energy: -301.261 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.513 local terms energy: -151.658289 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -420.753502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.753502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.850924 (E_RNA) where: Base-Base interactions energy: -280.713 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.275 local terms energy: -139.862437 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -35.335 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: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -406.925841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.925841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.935732 (E_RNA) where: Base-Base interactions energy: -278.250 where: short stacking energy: -131.878 Base-Backbone interact. energy: -0.598 local terms energy: -128.087266 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.010 (S_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: 498 Temperature: 1.200000 Total energy: -338.978534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.978534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.390134 (E_RNA) where: Base-Base interactions energy: -219.817 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.180 local terms energy: -119.392975 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -30.076 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: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -332.157603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.157603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.196827 (E_RNA) where: Base-Base interactions energy: -218.142 where: short stacking energy: -95.816 Base-Backbone interact. energy: -0.089 local terms energy: -113.966269 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.039 (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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -295.183982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.183982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.260353 (E_RNA) where: Base-Base interactions energy: -194.281 where: short stacking energy: -99.742 Base-Backbone interact. energy: 0.662 local terms energy: -101.641396 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.076 (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: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -267.229692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.229692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.555194 (E_RNA) where: Base-Base interactions energy: -163.041 where: short stacking energy: -71.621 Base-Backbone interact. energy: 0.577 local terms energy: -105.090922 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -492.404266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.404266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.484403 (E_RNA) where: Base-Base interactions energy: -338.200 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.580 local terms energy: -153.703814 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -477.864082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.864082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.904458 (E_RNA) where: Base-Base interactions energy: -327.481 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.622 local terms energy: -149.800972 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -469.309137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.309137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.553899 (E_RNA) where: Base-Base interactions energy: -319.167 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.668 local terms energy: -149.719135 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -426.561746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.561746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.734830 (E_RNA) where: Base-Base interactions energy: -282.773 where: short stacking energy: -136.394 Base-Backbone interact. energy: -0.151 local terms energy: -143.811068 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -453.643943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.643943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.744621 (E_RNA) where: Base-Base interactions energy: -311.573 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.158 local terms energy: -142.013919 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.101 (S_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: 499 Temperature: 1.150000 Total energy: -403.587439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.587439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.815180 (E_RNA) where: Base-Base interactions energy: -268.567 where: short stacking energy: -125.318 Base-Backbone interact. energy: 0.277 local terms energy: -135.526004 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -36.290 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: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -338.460673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.460673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.852432 (E_RNA) where: Base-Base interactions energy: -229.756 where: short stacking energy: -103.200 Base-Backbone interact. energy: 0.823 local terms energy: -109.919676 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -21.178 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: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -376.384837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.384837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.403920 (E_RNA) where: Base-Base interactions energy: -261.927 where: short stacking energy: -121.573 Base-Backbone interact. energy: -0.344 local terms energy: -114.132979 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.019 (S_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: 499 Temperature: 1.300000 Total energy: -292.458729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.458729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.584549 (E_RNA) where: Base-Base interactions energy: -195.114 where: short stacking energy: -84.521 Base-Backbone interact. energy: -0.344 local terms energy: -97.126785 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.126 (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: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -275.890826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.890826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.365139 (E_RNA) where: Base-Base interactions energy: -177.120 where: short stacking energy: -77.358 Base-Backbone interact. energy: 2.143 local terms energy: -101.387708 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.474 (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: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -490.844684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.844684 (E_RNA) where: Base-Base interactions energy: -343.191 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.168 local terms energy: -147.485364 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -486.571046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.571046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.754268 (E_RNA) where: Base-Base interactions energy: -332.830 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.869 local terms energy: -153.055065 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -467.187385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.220603 (E_RNA) where: Base-Base interactions energy: -319.388 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.294 local terms energy: -147.538372 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -430.239139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.239139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.253886 (E_RNA) where: Base-Base interactions energy: -286.429 where: short stacking energy: -131.137 Base-Backbone interact. energy: -0.016 local terms energy: -143.809025 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -465.645891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.645891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.966079 (E_RNA) where: Base-Base interactions energy: -318.661 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.001 local terms energy: -147.303965 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.320 (S_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: 500 Temperature: 1.150000 Total energy: -421.083137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.083137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.123452 (E_RNA) where: Base-Base interactions energy: -274.304 where: short stacking energy: -129.549 Base-Backbone interact. energy: -0.716 local terms energy: -146.102988 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.040 (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: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -345.106640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.106640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.111937 (E_RNA) where: Base-Base interactions energy: -233.634 where: short stacking energy: -93.394 Base-Backbone interact. energy: -1.374 local terms energy: -110.103690 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.005 (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: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -336.799322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.799322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.879185 (E_RNA) where: Base-Base interactions energy: -229.464 where: short stacking energy: -95.362 Base-Backbone interact. energy: -0.749 local terms energy: -106.665702 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.080 (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: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -306.644011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.644011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.794002 (E_RNA) where: Base-Base interactions energy: -211.617 where: short stacking energy: -90.640 Base-Backbone interact. energy: -0.295 local terms energy: -94.881695 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.150 (S_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: 500 Temperature: 1.350000 Total energy: -283.730662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.730662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.748411 (E_RNA) where: Base-Base interactions energy: -186.053 where: short stacking energy: -78.913 Base-Backbone interact. energy: -0.899 local terms energy: -96.796011 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.018 (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: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -486.671929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.671929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.734558 (E_RNA) where: Base-Base interactions energy: -336.576 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.003 local terms energy: -150.154945 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -482.704666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.704666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855135 (E_RNA) where: Base-Base interactions energy: -335.879 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.045 local terms energy: -146.930614 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.150 (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: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -477.162136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.162136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.190773 (E_RNA) where: Base-Base interactions energy: -340.733 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.347 local terms energy: -136.111455 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -456.597503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.597503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.599860 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.420 local terms energy: -142.203240 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.002 (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: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -407.215700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.215700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.329317 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -117.755 Base-Backbone interact. energy: -0.156 local terms energy: -130.026440 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.114 (S_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: 501 Temperature: 1.150000 Total energy: -400.462259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.462259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.463737 (E_RNA) where: Base-Base interactions energy: -269.536 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.001 local terms energy: -130.926678 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.001 (S_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: 501 Temperature: 1.200000 Total energy: -333.514461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.514461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.628679 (E_RNA) where: Base-Base interactions energy: -223.116 where: short stacking energy: -105.597 Base-Backbone interact. energy: -0.246 local terms energy: -110.266118 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.114 (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: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -369.662707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.662707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.696136 (E_RNA) where: Base-Base interactions energy: -253.210 where: short stacking energy: -130.627 Base-Backbone interact. energy: 0.172 local terms energy: -116.657408 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -290.652270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.652270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.814430 (E_RNA) where: Base-Base interactions energy: -196.033 where: short stacking energy: -87.529 Base-Backbone interact. energy: -1.315 local terms energy: -93.466121 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.162 (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: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -321.487113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.487113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.638935 (E_RNA) where: Base-Base interactions energy: -200.312 where: short stacking energy: -96.894 Base-Backbone interact. energy: -0.144 local terms energy: -121.182305 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 25563467 moves confirmed later: 29648753 all moves confirmed: 55212220 percent of confirmed moves: 6.901528 current total energy: -430.633725 recalc. total energy: -430.633725 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22519134 moves confirmed later: 25443673 all moves confirmed: 47962807 percent of confirmed moves: 5.995351 current total energy: -442.043171 recalc. total energy: -442.043171 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 26100154 moves confirmed later: 30290059 all moves confirmed: 56390213 percent of confirmed moves: 7.048777 current total energy: -420.298018 recalc. total energy: -420.298018 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 21478797 moves confirmed later: 24072613 all moves confirmed: 45551410 percent of confirmed moves: 5.693926 current total energy: -404.118335 recalc. total energy: -404.118335 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 24227562 moves confirmed later: 27746147 all moves confirmed: 51973709 percent of confirmed moves: 6.496714 current total energy: -382.725833 recalc. total energy: -382.725833 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 24521764 moves confirmed later: 28197953 all moves confirmed: 52719717 percent of confirmed moves: 6.589965 current total energy: -316.265305 recalc. total energy: -316.265305 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 30334492 moves confirmed later: 36033251 all moves confirmed: 66367743 percent of confirmed moves: 8.295968 current total energy: -283.501824 recalc. total energy: -283.501824 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 19924941 moves confirmed later: 21975751 all moves confirmed: 41900692 percent of confirmed moves: 5.237586 current total energy: -290.315384 recalc. total energy: -290.315384 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 23488100 moves confirmed later: 26838513 all moves confirmed: 50326613 percent of confirmed moves: 6.290827 current total energy: -241.378771 recalc. total energy: -241.378771 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 25372447 moves confirmed later: 29380788 all moves confirmed: 54753235 percent of confirmed moves: 6.844154 current total energy: -219.058423 recalc. total energy: -219.058423 Time of doing 8000000 iterations: 3181.350 seconds