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/8vqv-9fb81108/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vqv-9fb81108/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((........(((((....))))).))..)))))))(((((.........)))))_ nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 49, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 48, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/8vqv-9fb81108/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vqv-9fb81108/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((........(((((....))))).))..)))))))(((((.........)))))_ nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 49, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 48, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/8vqv-9fb81108/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vqv-9fb81108/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((........(((((....))))).))..)))))))(((((.........)))))_ nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 49, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 48, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/8vqv-9fb81108/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vqv-9fb81108/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((........(((((....))))).))..)))))))(((((.........)))))_ nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 49, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 48, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/8vqv-9fb81108/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vqv-9fb81108/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((........(((((....))))).))..)))))))(((((.........)))))_ nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 49, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 48, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/8vqv-9fb81108/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vqv-9fb81108/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((........(((((....))))).))..)))))))(((((.........)))))_ nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 49, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 48, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/8vqv-9fb81108/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vqv-9fb81108/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((........(((((....))))).))..)))))))(((((.........)))))_ nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 49, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 48, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/8vqv-9fb81108/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vqv-9fb81108/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((........(((((....))))).))..)))))))(((((.........)))))_ nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 49, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 48, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/8vqv-9fb81108/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vqv-9fb81108/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((........(((((....))))).))..)))))))(((((.........)))))_ nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 49, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 48, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/8vqv-9fb81108/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8vqv-9fb81108/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((..((........(((((....))))).))..)))))))(((((.........)))))_ nucl1: 23, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 22, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 21, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 20, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 19, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 5, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 4, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 49, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 48, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 47, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 46, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 45, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 63 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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: 867.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 867.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1127.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 867.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 867.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1127.897 (S_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: 867.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 867.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1127.897 (S_DIST_RNA) chem. 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: 867.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 867.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1127.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 867.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 867.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1127.897 (S_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: 867.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 867.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1127.897 (S_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: 867.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 867.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1127.897 (S_DIST_RNA) chem. 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: 867.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 867.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1127.897 (S_DIST_RNA) chem. 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: 867.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 867.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1127.897 (S_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: 867.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 867.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 1127.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -529.130203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.130203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.266117 (E_RNA) where: Base-Base interactions energy: -349.017 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.678 local terms energy: -188.571049 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 9.136 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -519.461504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.461504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.115275 (E_RNA) where: Base-Base interactions energy: -371.070 where: short stacking energy: -141.549 Base-Backbone interact. energy: -0.792 local terms energy: -154.253434 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -522.380439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.380439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.404985 (E_RNA) where: Base-Base interactions energy: -351.868 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.010 local terms energy: -185.526633 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 15.025 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -440.164006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.164006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.314246 (E_RNA) where: Base-Base interactions energy: -286.311 where: short stacking energy: -115.955 Base-Backbone interact. energy: -0.236 local terms energy: -162.767211 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -482.374040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.374040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.038686 (E_RNA) where: Base-Base interactions energy: -323.519 where: short stacking energy: -151.036 Base-Backbone interact. energy: -0.526 local terms energy: -167.993930 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 9.665 (S_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: -347.093935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.093935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.493114 (E_RNA) where: Base-Base interactions energy: -236.459 where: short stacking energy: -78.015 Base-Backbone interact. energy: 0.720 local terms energy: -126.753714 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 15.399 (S_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: -385.893808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.893808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.766101 (E_RNA) where: Base-Base interactions energy: -268.297 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.851 local terms energy: -133.618077 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 16.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -414.366342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.366342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.723542 (E_RNA) where: Base-Base interactions energy: -280.692 where: short stacking energy: -106.147 Base-Backbone interact. energy: 0.528 local terms energy: -151.559393 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 17.357 (S_DIST_RNA) chem. 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: -458.495036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.495036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.948919 (E_RNA) where: Base-Base interactions energy: -337.193 where: short stacking energy: -125.964 Base-Backbone interact. energy: 0.041 local terms energy: -127.796607 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -395.059665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.059665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.907828 (E_RNA) where: Base-Base interactions energy: -267.610 where: short stacking energy: -104.912 Base-Backbone interact. energy: -0.094 local terms energy: -146.203914 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 18.848 (S_DIST_RNA) chem. 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: -571.199647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.199647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136466 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -166.196 Base-Backbone interact. energy: 0.943 local terms energy: -171.504435 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -585.192629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.192629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.438774 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -181.555 Base-Backbone interact. energy: -0.748 local terms energy: -186.179791 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -553.788738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.788738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.164362 (E_RNA) where: Base-Base interactions energy: -383.209 where: short stacking energy: -144.650 Base-Backbone interact. energy: -2.597 local terms energy: -175.358634 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. 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: -527.308662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.308662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.342978 (E_RNA) where: Base-Base interactions energy: -348.054 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.290 local terms energy: -188.998759 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. 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: -515.468495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.938152 (E_RNA) where: Base-Base interactions energy: -353.690 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.990 local terms energy: -166.258015 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -503.052109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.052109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.052527 (E_RNA) where: Base-Base interactions energy: -341.607 where: short stacking energy: -154.946 Base-Backbone interact. energy: -2.528 local terms energy: -166.918185 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -416.151360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.151360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.767057 (E_RNA) where: Base-Base interactions energy: -286.964 where: short stacking energy: -99.986 Base-Backbone interact. energy: -0.262 local terms energy: -144.541327 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 15.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -541.315442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.315442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.118326 (E_RNA) where: Base-Base interactions energy: -378.999 where: short stacking energy: -144.462 Base-Backbone interact. energy: -0.838 local terms energy: -164.281472 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -385.690358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.690358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.812604 (E_RNA) where: Base-Base interactions energy: -267.256 where: short stacking energy: -112.445 Base-Backbone interact. energy: 2.930 local terms energy: -144.487217 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 23.122 (S_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: -490.238425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.238425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.680935 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -152.370 Base-Backbone interact. energy: -1.450 local terms energy: -124.953931 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -620.647586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.647586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.595173 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -180.197 Base-Backbone interact. energy: -1.190 local terms energy: -205.067655 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 7.948 (S_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: -569.450761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944380 (E_RNA) where: Base-Base interactions energy: -381.727 where: short stacking energy: -168.852 Base-Backbone interact. energy: -1.439 local terms energy: -192.777886 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -586.964752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.964752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102888 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -160.976 Base-Backbone interact. energy: -1.056 local terms energy: -174.066435 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 4.138 (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: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -573.026474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.532392 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -178.295 Base-Backbone interact. energy: -1.477 local terms energy: -168.684817 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -542.105479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.105479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637595 (E_RNA) where: Base-Base interactions energy: -390.716 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.839 local terms energy: -155.083042 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -527.431618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.431618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.814210 (E_RNA) where: Base-Base interactions energy: -370.407 where: short stacking energy: -147.703 Base-Backbone interact. energy: -2.105 local terms energy: -161.301860 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -592.200306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.200306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608892 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -179.810 Base-Backbone interact. energy: 1.057 local terms energy: -168.939492 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -418.444379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.444379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.313750 (E_RNA) where: Base-Base interactions energy: -291.977 where: short stacking energy: -130.894 Base-Backbone interact. energy: 4.006 local terms energy: -148.342667 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 17.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -537.156973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.156973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.748889 (E_RNA) where: Base-Base interactions energy: -382.209 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.638 local terms energy: -158.902133 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -435.519966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.519966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.393132 (E_RNA) where: Base-Base interactions energy: -306.456 where: short stacking energy: -120.386 Base-Backbone interact. energy: -1.634 local terms energy: -141.303325 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 13.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -633.832062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.832062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.030252 (E_RNA) where: Base-Base interactions energy: -452.189 where: short stacking energy: -184.927 Base-Backbone interact. energy: -0.671 local terms energy: -192.170483 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 11.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -621.265091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.265091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.981702 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.313 local terms energy: -180.332416 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -545.081568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.081568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.375849 (E_RNA) where: Base-Base interactions energy: -376.530 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.525 local terms energy: -175.320825 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 7.294 (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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -598.909504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.909504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.426359 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -182.168 Base-Backbone interact. energy: -1.582 local terms energy: -181.729755 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -562.564679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.564679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217572 (E_RNA) where: Base-Base interactions energy: -396.879 where: short stacking energy: -156.781 Base-Backbone interact. energy: -1.488 local terms energy: -167.850783 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -647.928367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.928367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.185866 (E_RNA) where: Base-Base interactions energy: -466.148 where: short stacking energy: -183.261 Base-Backbone interact. energy: -0.946 local terms energy: -182.091820 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -498.667788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.667788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.181091 (E_RNA) where: Base-Base interactions energy: -356.360 where: short stacking energy: -146.703 Base-Backbone interact. energy: 3.782 local terms energy: -152.603420 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -586.094020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.094020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.980340 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -179.626 Base-Backbone interact. energy: -0.375 local terms energy: -169.371357 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -496.150981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.150981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.314528 (E_RNA) where: Base-Base interactions energy: -350.139 where: short stacking energy: -135.113 Base-Backbone interact. energy: -0.951 local terms energy: -153.224270 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 8.164 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -431.274363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.274363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.660616 (E_RNA) where: Base-Base interactions energy: -300.600 where: short stacking energy: -126.915 Base-Backbone interact. energy: -1.462 local terms energy: -148.598207 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 19.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -633.464365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.464365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.994851 (E_RNA) where: Base-Base interactions energy: -441.027 where: short stacking energy: -182.814 Base-Backbone interact. energy: -1.079 local terms energy: -201.888792 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 10.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -624.631940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.631940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.789718 (E_RNA) where: Base-Base interactions energy: -454.352 where: short stacking energy: -188.223 Base-Backbone interact. energy: -1.023 local terms energy: -173.414968 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 4.158 (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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -642.165483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.165483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.174547 (E_RNA) where: Base-Base interactions energy: -463.486 where: short stacking energy: -202.402 Base-Backbone interact. energy: -0.200 local terms energy: -180.488354 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -538.011143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.011143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.919726 (E_RNA) where: Base-Base interactions energy: -370.109 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.792 local terms energy: -175.019081 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 7.909 (S_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: 6 Temperature: 1.100000 Total energy: -663.350073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.350073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.914923 (E_RNA) where: Base-Base interactions energy: -470.470 where: short stacking energy: -191.434 Base-Backbone interact. energy: -0.367 local terms energy: -193.077996 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -47.474 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -570.611132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.611132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.897085 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -160.196 Base-Backbone interact. energy: 0.436 local terms energy: -159.533725 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -600.329767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.329767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.069603 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -170.664 Base-Backbone interact. energy: -1.267 local terms energy: -184.688760 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -454.846907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.846907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.846762 (E_RNA) where: Base-Base interactions energy: -325.752 where: short stacking energy: -144.006 Base-Backbone interact. energy: 0.579 local terms energy: -135.673759 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -502.869243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.869243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.857877 (E_RNA) where: Base-Base interactions energy: -373.233 where: short stacking energy: -144.058 Base-Backbone interact. energy: 0.475 local terms energy: -134.100124 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -461.476321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.476321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.161497 (E_RNA) where: Base-Base interactions energy: -328.321 where: short stacking energy: -134.477 Base-Backbone interact. energy: 0.391 local terms energy: -137.231855 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -641.305085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.305085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.333722 (E_RNA) where: Base-Base interactions energy: -451.934 where: short stacking energy: -176.381 Base-Backbone interact. energy: -1.304 local terms energy: -198.095148 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 10.029 (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: 7 Temperature: 0.950000 Total energy: -677.333675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.333675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.614783 (E_RNA) where: Base-Base interactions energy: -483.717 where: short stacking energy: -211.791 Base-Backbone interact. energy: -2.560 local terms energy: -193.337567 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -616.930103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.930103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.589374 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.219 local terms energy: -189.323563 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -679.827394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.827394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.058683 (E_RNA) where: Base-Base interactions energy: -474.116 where: short stacking energy: -196.927 Base-Backbone interact. energy: -0.540 local terms energy: -206.402272 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -533.128573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.128573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833768 (E_RNA) where: Base-Base interactions energy: -369.038 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.701 local terms energy: -171.095296 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -610.640745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.640745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.131282 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -177.135 Base-Backbone interact. energy: -1.286 local terms energy: -179.301516 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -568.985646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.713865 (E_RNA) where: Base-Base interactions energy: -407.946 where: short stacking energy: -156.887 Base-Backbone interact. energy: 1.692 local terms energy: -166.460013 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -585.155984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.155984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062209 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -169.902 Base-Backbone interact. energy: -1.196 local terms energy: -177.027383 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -514.970536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.970536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.903648 (E_RNA) where: Base-Base interactions energy: -379.965 where: short stacking energy: -144.115 Base-Backbone interact. energy: 1.383 local terms energy: -139.322167 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -553.371415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.371415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422770 (E_RNA) where: Base-Base interactions energy: -397.672 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.726 local terms energy: -157.024993 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -699.916999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.916999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.635213 (E_RNA) where: Base-Base interactions energy: -495.759 where: short stacking energy: -213.248 Base-Backbone interact. energy: -0.482 local terms energy: -205.393894 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -606.940697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.940697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.948259 (E_RNA) where: Base-Base interactions energy: -442.705 where: short stacking energy: -175.994 Base-Backbone interact. energy: -1.278 local terms energy: -172.965915 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 10.008 (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: 8 Temperature: 1.000000 Total energy: -694.163732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.163732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.497954 (E_RNA) where: Base-Base interactions energy: -486.786 where: short stacking energy: -195.337 Base-Backbone interact. energy: -1.864 local terms energy: -205.847699 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -53.760 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -618.327384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.327384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.440994 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.725 local terms energy: -189.157165 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -610.876327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.876327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.608568 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -183.444 Base-Backbone interact. energy: -0.547 local terms energy: -184.191976 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -534.937806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606292 (E_RNA) where: Base-Base interactions energy: -370.239 where: short stacking energy: -157.361 Base-Backbone interact. energy: 0.136 local terms energy: -175.503655 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 10.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -596.958373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453301 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -171.129 Base-Backbone interact. energy: -2.214 local terms energy: -173.267069 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -564.956679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.956679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759903 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -166.778 Base-Backbone interact. energy: 1.235 local terms energy: -163.242927 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -564.527728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.527728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814450 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -158.899 Base-Backbone interact. energy: 0.941 local terms energy: -172.757377 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -542.431937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.431937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.992421 (E_RNA) where: Base-Base interactions energy: -386.087 where: short stacking energy: -144.324 Base-Backbone interact. energy: -1.548 local terms energy: -156.356834 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -699.221008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.221008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.187923 (E_RNA) where: Base-Base interactions energy: -487.711 where: short stacking energy: -208.876 Base-Backbone interact. energy: -1.715 local terms energy: -212.762348 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -715.734674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.734674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.993078 (E_RNA) where: Base-Base interactions energy: -509.372 where: short stacking energy: -206.017 Base-Backbone interact. energy: -1.472 local terms energy: -205.148394 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -54.125 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: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -587.855081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.855081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.379574 (E_RNA) where: Base-Base interactions energy: -403.061 where: short stacking energy: -175.243 Base-Backbone interact. energy: -1.446 local terms energy: -190.873113 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -610.632212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.632212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.487428 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.179 local terms energy: -168.369889 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -624.004835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.004835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.444708 (E_RNA) where: Base-Base interactions energy: -430.256 where: short stacking energy: -169.169 Base-Backbone interact. energy: 1.500 local terms energy: -196.688634 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -629.510796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.510796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.072608 (E_RNA) where: Base-Base interactions energy: -442.305 where: short stacking energy: -162.727 Base-Backbone interact. energy: -1.919 local terms energy: -187.848526 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -532.420241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.697855 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -162.692 Base-Backbone interact. energy: -2.311 local terms energy: -149.981725 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 9.278 (S_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: 9 Temperature: 1.250000 Total energy: -595.504900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.717410 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -186.864 Base-Backbone interact. energy: -1.520 local terms energy: -177.157614 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 11.213 (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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -564.026316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602259 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -175.070 Base-Backbone interact. energy: 0.081 local terms energy: -143.139759 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -584.981734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.981734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624769 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.439 local terms energy: -175.295807 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -739.476736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.476736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.564845 (E_RNA) where: Base-Base interactions energy: -518.470 where: short stacking energy: -212.649 Base-Backbone interact. energy: -0.924 local terms energy: -220.170269 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -60.350 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -692.258124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.258124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.817007 (E_RNA) where: Base-Base interactions energy: -483.497 where: short stacking energy: -200.637 Base-Backbone interact. energy: 1.025 local terms energy: -210.345205 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -633.384601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.384601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.360790 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -179.687 Base-Backbone interact. energy: -1.641 local terms energy: -207.643174 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -582.709134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.709134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.215189 (E_RNA) where: Base-Base interactions energy: -445.948 where: short stacking energy: -168.082 Base-Backbone interact. energy: -1.132 local terms energy: -149.134505 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 13.506 (S_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: 10 Temperature: 1.100000 Total energy: -646.516365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.516365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.134104 (E_RNA) where: Base-Base interactions energy: -460.470 where: short stacking energy: -197.006 Base-Backbone interact. energy: -1.618 local terms energy: -185.046399 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -53.535 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: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -615.256119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.256119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.929247 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -194.335 Base-Backbone interact. energy: 0.292 local terms energy: -178.718215 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -602.298981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.298981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.819396 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -174.902 Base-Backbone interact. energy: -1.647 local terms energy: -180.794138 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -508.395258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.395258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.800246 (E_RNA) where: Base-Base interactions energy: -349.953 where: short stacking energy: -158.587 Base-Backbone interact. energy: -3.484 local terms energy: -166.362533 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 11.405 (S_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: -610.309751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.309751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.510613 (E_RNA) where: Base-Base interactions energy: -446.117 where: short stacking energy: -183.038 Base-Backbone interact. energy: -0.587 local terms energy: -166.807301 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -543.057788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.057788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.332804 (E_RNA) where: Base-Base interactions energy: -387.201 where: short stacking energy: -164.623 Base-Backbone interact. energy: -1.695 local terms energy: -159.437059 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 5.275 (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: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -753.979030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.979030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.363604 (E_RNA) where: Base-Base interactions energy: -539.412 where: short stacking energy: -234.891 Base-Backbone interact. energy: 2.025 local terms energy: -216.976616 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -61.652 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: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -681.704232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.704232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.079078 (E_RNA) where: Base-Base interactions energy: -479.963 where: short stacking energy: -205.488 Base-Backbone interact. energy: -0.791 local terms energy: -202.325048 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -649.010773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.010773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.241253 (E_RNA) where: Base-Base interactions energy: -449.369 where: short stacking energy: -181.564 Base-Backbone interact. energy: -1.442 local terms energy: -204.430566 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -665.364671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.364671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.593928 (E_RNA) where: Base-Base interactions energy: -460.924 where: short stacking energy: -185.697 Base-Backbone interact. energy: -2.432 local terms energy: -203.237553 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -630.854095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.854095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.394444 (E_RNA) where: Base-Base interactions energy: -452.026 where: short stacking energy: -185.091 Base-Backbone interact. energy: -0.581 local terms energy: -180.786694 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -630.785400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.785400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.651052 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -181.695 Base-Backbone interact. energy: -2.076 local terms energy: -194.229699 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -611.339225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.339225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.948089 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -176.951 Base-Backbone interact. energy: -1.020 local terms energy: -176.534382 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -620.581255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.581255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.938988 (E_RNA) where: Base-Base interactions energy: -458.066 where: short stacking energy: -193.699 Base-Backbone interact. energy: 4.266 local terms energy: -170.139336 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -437.087194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.087194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.811921 (E_RNA) where: Base-Base interactions energy: -310.290 where: short stacking energy: -125.495 Base-Backbone interact. energy: 4.350 local terms energy: -136.871513 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -535.534201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.534201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561511 (E_RNA) where: Base-Base interactions energy: -385.196 where: short stacking energy: -148.267 Base-Backbone interact. energy: 0.766 local terms energy: -153.132204 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 2.027 (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: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -762.145655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.145655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.795864 (E_RNA) where: Base-Base interactions energy: -528.357 where: short stacking energy: -239.027 Base-Backbone interact. energy: -2.212 local terms energy: -232.227057 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -697.334715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.334715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.051426 (E_RNA) where: Base-Base interactions energy: -493.584 where: short stacking energy: -216.409 Base-Backbone interact. energy: -0.352 local terms energy: -204.115266 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -694.327435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.327435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.547183 (E_RNA) where: Base-Base interactions energy: -483.966 where: short stacking energy: -215.110 Base-Backbone interact. energy: -1.338 local terms energy: -210.243780 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -632.982244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.982244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.824134 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -177.380 Base-Backbone interact. energy: -0.999 local terms energy: -202.769576 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -656.513216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.513216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.189222 (E_RNA) where: Base-Base interactions energy: -463.463 where: short stacking energy: -197.983 Base-Backbone interact. energy: -0.199 local terms energy: -195.527283 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -639.158356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.158356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.276343 (E_RNA) where: Base-Base interactions energy: -440.884 where: short stacking energy: -186.202 Base-Backbone interact. energy: -0.910 local terms energy: -199.482405 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -637.959135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.959135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.521275 (E_RNA) where: Base-Base interactions energy: -457.831 where: short stacking energy: -193.741 Base-Backbone interact. energy: -1.046 local terms energy: -182.643810 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 3.562 (S_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: 12 Temperature: 1.250000 Total energy: -605.119516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.119516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.558431 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -169.460 Base-Backbone interact. energy: -1.141 local terms energy: -191.080524 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -565.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.293690 (E_RNA) where: Base-Base interactions energy: -394.958 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.361 local terms energy: -170.974565 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -447.238963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.238963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.089788 (E_RNA) where: Base-Base interactions energy: -314.896 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.560 local terms energy: -145.633614 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 13.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -751.066540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.066540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.382590 (E_RNA) where: Base-Base interactions energy: -517.048 where: short stacking energy: -224.322 Base-Backbone interact. energy: -3.001 local terms energy: -231.334086 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -63.137 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: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -719.138081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.138081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.136374 (E_RNA) where: Base-Base interactions energy: -508.110 where: short stacking energy: -221.078 Base-Backbone interact. energy: -1.501 local terms energy: -210.525801 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -56.918 Dist. restrs. and SS energy: 0.998 (S_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: 13 Temperature: 1.000000 Total energy: -687.325975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.325975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.775536 (E_RNA) where: Base-Base interactions energy: -484.506 where: short stacking energy: -201.061 Base-Backbone interact. energy: -1.376 local terms energy: -201.893464 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -642.879525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.879525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.530218 (E_RNA) where: Base-Base interactions energy: -444.481 where: short stacking energy: -174.128 Base-Backbone interact. energy: -1.321 local terms energy: -199.728528 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -661.445052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.347873 (E_RNA) where: Base-Base interactions energy: -450.630 where: short stacking energy: -174.709 Base-Backbone interact. energy: 0.054 local terms energy: -211.771861 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -53.194 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -655.961395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.961395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.012531 (E_RNA) where: Base-Base interactions energy: -460.034 where: short stacking energy: -194.212 Base-Backbone interact. energy: -2.232 local terms energy: -194.746838 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -614.386641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.386641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.181248 (E_RNA) where: Base-Base interactions energy: -441.595 where: short stacking energy: -169.750 Base-Backbone interact. energy: -1.639 local terms energy: -172.947310 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -589.415668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.415668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275343 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -189.357 Base-Backbone interact. energy: -0.251 local terms energy: -165.743071 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -569.934022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635164 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.394 local terms energy: -165.641724 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -426.405102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.405102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.973714 (E_RNA) where: Base-Base interactions energy: -285.016 where: short stacking energy: -116.003 Base-Backbone interact. energy: 0.423 local terms energy: -157.380670 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 15.569 (S_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: 14 Temperature: 0.900000 Total energy: -749.887252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.887252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.244611 (E_RNA) where: Base-Base interactions energy: -532.733 where: short stacking energy: -214.606 Base-Backbone interact. energy: -1.135 local terms energy: -216.376583 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -51.395 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: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -699.268262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.268262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.267738 (E_RNA) where: Base-Base interactions energy: -482.767 where: short stacking energy: -203.080 Base-Backbone interact. energy: -0.584 local terms energy: -216.917631 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -59.172 Dist. restrs. and SS energy: 0.999 (S_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: 14 Temperature: 1.000000 Total energy: -683.619004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.619004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.013394 (E_RNA) where: Base-Base interactions energy: -472.074 where: short stacking energy: -211.769 Base-Backbone interact. energy: -0.906 local terms energy: -212.033998 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -672.025413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.025413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.067313 (E_RNA) where: Base-Base interactions energy: -463.584 where: short stacking energy: -189.972 Base-Backbone interact. energy: -1.415 local terms energy: -211.068466 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: 4.042 (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: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -671.066946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.066946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.095240 (E_RNA) where: Base-Base interactions energy: -468.510 where: short stacking energy: -196.993 Base-Backbone interact. energy: -1.390 local terms energy: -202.195090 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 1.028 (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: 14 Temperature: 1.150000 Total energy: -650.004608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.004608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.653075 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -173.856 Base-Backbone interact. energy: -1.554 local terms energy: -206.347448 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -623.364424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.364424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.456452 (E_RNA) where: Base-Base interactions energy: -445.548 where: short stacking energy: -190.001 Base-Backbone interact. energy: 0.871 local terms energy: -180.778805 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 2.092 (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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -596.186230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.186230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.700659 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.610 local terms energy: -185.353461 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -547.302653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.302653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.831700 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -162.885 Base-Backbone interact. energy: -1.686 local terms energy: -149.030849 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -437.375955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.375955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.266684 (E_RNA) where: Base-Base interactions energy: -292.695 where: short stacking energy: -124.813 Base-Backbone interact. energy: -0.480 local terms energy: -157.091040 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 12.891 (S_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: 15 Temperature: 0.900000 Total energy: -756.649331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.649331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.711387 (E_RNA) where: Base-Base interactions energy: -533.762 where: short stacking energy: -217.176 Base-Backbone interact. energy: 0.093 local terms energy: -223.042089 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -60.532 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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -716.634539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.634539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.318906 (E_RNA) where: Base-Base interactions energy: -503.496 where: short stacking energy: -216.122 Base-Backbone interact. energy: -1.376 local terms energy: -213.446280 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -686.688881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.688881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.942383 (E_RNA) where: Base-Base interactions energy: -487.217 where: short stacking energy: -204.926 Base-Backbone interact. energy: -0.870 local terms energy: -199.854946 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -666.065409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.065409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.438712 (E_RNA) where: Base-Base interactions energy: -470.179 where: short stacking energy: -193.063 Base-Backbone interact. energy: -1.307 local terms energy: -199.952733 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -663.348472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.348472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.356363 (E_RNA) where: Base-Base interactions energy: -461.212 where: short stacking energy: -187.852 Base-Backbone interact. energy: 0.280 local terms energy: -203.424869 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 1.008 (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: 15 Temperature: 1.150000 Total energy: -627.763334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.763334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.146361 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -175.583 Base-Backbone interact. energy: 0.339 local terms energy: -195.575913 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -620.036633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.036633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.231733 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -185.730 Base-Backbone interact. energy: -2.272 local terms energy: -178.701835 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -44.182 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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -576.129494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.129494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.877819 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -163.582 Base-Backbone interact. energy: 0.052 local terms energy: -171.296702 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -598.958817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.958817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.296087 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -172.272 Base-Backbone interact. energy: -1.132 local terms energy: -173.833715 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -490.132868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.132868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.465060 (E_RNA) where: Base-Base interactions energy: -349.062 where: short stacking energy: -147.897 Base-Backbone interact. energy: -1.377 local terms energy: -145.025962 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -760.077577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.077577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.743069 (E_RNA) where: Base-Base interactions energy: -523.572 where: short stacking energy: -223.787 Base-Backbone interact. energy: -0.884 local terms energy: -236.286966 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -711.939399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.939399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.509025 (E_RNA) where: Base-Base interactions energy: -490.322 where: short stacking energy: -214.349 Base-Backbone interact. energy: -0.839 local terms energy: -222.348065 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -685.653450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.653450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.296109 (E_RNA) where: Base-Base interactions energy: -491.444 where: short stacking energy: -214.899 Base-Backbone interact. energy: 1.284 local terms energy: -196.136609 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -622.862938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.862938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.822433 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -175.393 Base-Backbone interact. energy: -1.305 local terms energy: -190.940277 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -49.290 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: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -671.309937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.309937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.992113 (E_RNA) where: Base-Base interactions energy: -456.208 where: short stacking energy: -198.584 Base-Backbone interact. energy: -0.602 local terms energy: -215.181353 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -614.838969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.838969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.838262 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -177.595 Base-Backbone interact. energy: 0.734 local terms energy: -184.217698 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -639.600149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.600149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.199883 (E_RNA) where: Base-Base interactions energy: -457.563 where: short stacking energy: -183.257 Base-Backbone interact. energy: -0.169 local terms energy: -182.468007 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -45.853 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: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -584.221349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.221349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.759119 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.490 local terms energy: -166.672707 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -609.300815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.300815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.567282 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -159.897 Base-Backbone interact. energy: -1.383 local terms energy: -183.526987 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -527.750399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.750399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.238258 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -153.509 Base-Backbone interact. energy: -2.828 local terms energy: -144.192039 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -755.189432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.189432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.555571 (E_RNA) where: Base-Base interactions energy: -533.332 where: short stacking energy: -220.531 Base-Backbone interact. energy: -2.119 local terms energy: -220.104605 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -62.271 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -702.100280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.100280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.181859 (E_RNA) where: Base-Base interactions energy: -506.845 where: short stacking energy: -193.807 Base-Backbone interact. energy: -3.475 local terms energy: -195.861696 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -674.614967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.614967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.582703 (E_RNA) where: Base-Base interactions energy: -471.871 where: short stacking energy: -215.169 Base-Backbone interact. energy: -0.854 local terms energy: -202.857959 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -694.372490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.372490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.955169 (E_RNA) where: Base-Base interactions energy: -486.094 where: short stacking energy: -194.127 Base-Backbone interact. energy: -0.561 local terms energy: -208.300211 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -644.152298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.152298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.902624 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -178.516 Base-Backbone interact. energy: -2.373 local terms energy: -206.166031 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -636.872756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.872756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.518883 (E_RNA) where: Base-Base interactions energy: -469.098 where: short stacking energy: -185.047 Base-Backbone interact. energy: -0.394 local terms energy: -168.026920 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -607.953144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.953144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.886023 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -174.698 Base-Backbone interact. energy: -1.406 local terms energy: -191.196896 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -587.068380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.068380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.957035 (E_RNA) where: Base-Base interactions energy: -405.633 where: short stacking energy: -167.542 Base-Backbone interact. energy: -1.184 local terms energy: -181.140230 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -569.723931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.941252 (E_RNA) where: Base-Base interactions energy: -399.027 where: short stacking energy: -166.223 Base-Backbone interact. energy: -2.532 local terms energy: -171.382049 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 3.217 (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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -545.366642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.366642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.207908 (E_RNA) where: Base-Base interactions energy: -393.062 where: short stacking energy: -148.384 Base-Backbone interact. energy: 2.451 local terms energy: -159.597616 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 4.841 (S_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: 18 Temperature: 0.900000 Total energy: -784.225511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.225511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.287736 (E_RNA) where: Base-Base interactions energy: -549.586 where: short stacking energy: -222.248 Base-Backbone interact. energy: 5.123 local terms energy: -239.824685 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -61.116 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -711.568929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.568929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.502716 (E_RNA) where: Base-Base interactions energy: -504.551 where: short stacking energy: -197.868 Base-Backbone interact. energy: -1.679 local terms energy: -207.272312 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -706.192395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.192395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.551212 (E_RNA) where: Base-Base interactions energy: -495.557 where: short stacking energy: -203.983 Base-Backbone interact. energy: -0.059 local terms energy: -210.935234 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -60.461 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: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -654.808872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.808872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.610110 (E_RNA) where: Base-Base interactions energy: -451.607 where: short stacking energy: -186.455 Base-Backbone interact. energy: -0.748 local terms energy: -207.255226 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -679.277591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.277591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.867677 (E_RNA) where: Base-Base interactions energy: -485.039 where: short stacking energy: -213.476 Base-Backbone interact. energy: -0.094 local terms energy: -194.734708 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -52.826 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -606.113653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.113653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.522506 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -176.715 Base-Backbone interact. energy: -1.105 local terms energy: -188.654779 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -610.540640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.540640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.897066 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -175.089 Base-Backbone interact. energy: -2.191 local terms energy: -184.617500 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 5.356 (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: 18 Temperature: 1.250000 Total energy: -565.624140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.476662 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -152.783 Base-Backbone interact. energy: -1.134 local terms energy: -170.272395 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -533.817151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.817151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947172 (E_RNA) where: Base-Base interactions energy: -381.244 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.796 local terms energy: -154.906549 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 3.130 (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: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -544.416075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.416075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238180 (E_RNA) where: Base-Base interactions energy: -393.456 where: short stacking energy: -166.745 Base-Backbone interact. energy: 0.064 local terms energy: -153.846225 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -779.368213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.368213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.605277 (E_RNA) where: Base-Base interactions energy: -559.346 where: short stacking energy: -225.146 Base-Backbone interact. energy: -2.351 local terms energy: -217.908519 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -58.153 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -715.608843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.608843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.192744 (E_RNA) where: Base-Base interactions energy: -497.719 where: short stacking energy: -200.407 Base-Backbone interact. energy: -2.095 local terms energy: -217.378609 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 1.584 (S_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: -716.690403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.690403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.796631 (E_RNA) where: Base-Base interactions energy: -502.739 where: short stacking energy: -209.679 Base-Backbone interact. energy: -1.737 local terms energy: -212.320796 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -61.867 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: 19 Temperature: 1.050000 Total energy: -710.440501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.440501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.809012 (E_RNA) where: Base-Base interactions energy: -503.353 where: short stacking energy: -204.317 Base-Backbone interact. energy: -0.762 local terms energy: -206.694607 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -53.033 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -633.895176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.895176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.915700 (E_RNA) where: Base-Base interactions energy: -453.256 where: short stacking energy: -185.369 Base-Backbone interact. energy: -1.163 local terms energy: -180.496457 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 1.021 (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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -634.543762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.543762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.924066 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.050 local terms energy: -198.011060 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -586.221641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.221641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.453033 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -173.906 Base-Backbone interact. energy: -0.151 local terms energy: -187.765307 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 5.231 (S_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: 19 Temperature: 1.250000 Total energy: -565.739049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.624681 (E_RNA) where: Base-Base interactions energy: -404.721 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.913 local terms energy: -162.990094 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -560.242015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.505374 (E_RNA) where: Base-Base interactions energy: -389.000 where: short stacking energy: -162.947 Base-Backbone interact. energy: -2.476 local terms energy: -171.029301 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -559.004804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622982 (E_RNA) where: Base-Base interactions energy: -417.416 where: short stacking energy: -157.983 Base-Backbone interact. energy: -2.453 local terms energy: -144.754051 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 5.618 (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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -786.504103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.504103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.954587 (E_RNA) where: Base-Base interactions energy: -544.295 where: short stacking energy: -236.340 Base-Backbone interact. energy: -2.011 local terms energy: -240.648641 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -65.105 Dist. restrs. and SS energy: 0.450 (S_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: -722.061792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.061792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.720130 (E_RNA) where: Base-Base interactions energy: -508.013 where: short stacking energy: -218.736 Base-Backbone interact. energy: 0.012 local terms energy: -215.719295 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -734.672577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.672577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.860141 (E_RNA) where: Base-Base interactions energy: -508.015 where: short stacking energy: -223.353 Base-Backbone interact. energy: -0.299 local terms energy: -226.545706 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -65.536 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: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -681.957819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.957819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.077755 (E_RNA) where: Base-Base interactions energy: -475.840 where: short stacking energy: -206.038 Base-Backbone interact. energy: -0.941 local terms energy: -205.296414 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -53.972 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: 20 Temperature: 1.100000 Total energy: -656.746530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.746530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.767645 (E_RNA) where: Base-Base interactions energy: -466.509 where: short stacking energy: -191.407 Base-Backbone interact. energy: -1.372 local terms energy: -191.886672 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 3.021 (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: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -641.611948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.611948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.625754 (E_RNA) where: Base-Base interactions energy: -451.614 where: short stacking energy: -199.727 Base-Backbone interact. energy: -0.404 local terms energy: -192.607731 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 3.014 (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: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -573.555738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.555738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.158483 (E_RNA) where: Base-Base interactions energy: -385.605 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.758 local terms energy: -189.795177 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -609.496432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.496432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.668607 (E_RNA) where: Base-Base interactions energy: -431.019 where: short stacking energy: -178.095 Base-Backbone interact. energy: -3.605 local terms energy: -179.044894 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -575.940756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.940756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633936 (E_RNA) where: Base-Base interactions energy: -407.780 where: short stacking energy: -176.840 Base-Backbone interact. energy: -1.639 local terms energy: -168.215586 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -563.867866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.867866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.924967 (E_RNA) where: Base-Base interactions energy: -410.866 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.146 local terms energy: -155.912331 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -775.305115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.305115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.569728 (E_RNA) where: Base-Base interactions energy: -544.657 where: short stacking energy: -230.317 Base-Backbone interact. energy: -3.401 local terms energy: -227.510878 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -61.138 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -744.729841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.729841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.941492 (E_RNA) where: Base-Base interactions energy: -520.783 where: short stacking energy: -221.953 Base-Backbone interact. energy: -0.379 local terms energy: -223.779516 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -67.695 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -711.352881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.352881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.667395 (E_RNA) where: Base-Base interactions energy: -486.055 where: short stacking energy: -208.982 Base-Backbone interact. energy: -1.374 local terms energy: -225.238498 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -65.138 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -677.150588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.150588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.944999 (E_RNA) where: Base-Base interactions energy: -464.274 where: short stacking energy: -211.178 Base-Backbone interact. energy: 1.118 local terms energy: -217.788895 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -670.129217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.129217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.678359 (E_RNA) where: Base-Base interactions energy: -472.516 where: short stacking energy: -201.089 Base-Backbone interact. energy: -1.380 local terms energy: -196.783239 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -56.210 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -642.297100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.297100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.669253 (E_RNA) where: Base-Base interactions energy: -457.551 where: short stacking energy: -198.863 Base-Backbone interact. energy: -1.710 local terms energy: -185.407755 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -579.754271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761439 (E_RNA) where: Base-Base interactions energy: -391.461 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.646 local terms energy: -192.653966 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 5.007 (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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -624.388108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.388108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.129868 (E_RNA) where: Base-Base interactions energy: -439.776 where: short stacking energy: -196.207 Base-Backbone interact. energy: -0.176 local terms energy: -185.177177 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -568.886943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.886943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012006 (E_RNA) where: Base-Base interactions energy: -400.908 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.542 local terms energy: -169.561694 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -563.774212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.774212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773626 (E_RNA) where: Base-Base interactions energy: -401.698 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.960 local terms energy: -167.114697 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -764.867605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.867605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.076048 (E_RNA) where: Base-Base interactions energy: -533.918 where: short stacking energy: -230.693 Base-Backbone interact. energy: -2.919 local terms energy: -228.239188 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -60.785 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: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -747.831866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.831866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.124188 (E_RNA) where: Base-Base interactions energy: -513.947 where: short stacking energy: -224.065 Base-Backbone interact. energy: -1.843 local terms energy: -232.334771 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -62.973 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: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -722.162186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.162186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.539572 (E_RNA) where: Base-Base interactions energy: -505.231 where: short stacking energy: -213.765 Base-Backbone interact. energy: -0.942 local terms energy: -218.366662 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -696.702565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.702565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.715072 (E_RNA) where: Base-Base interactions energy: -476.812 where: short stacking energy: -202.207 Base-Backbone interact. energy: -1.632 local terms energy: -219.271552 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -54.651 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -685.351859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.351859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.219774 (E_RNA) where: Base-Base interactions energy: -481.324 where: short stacking energy: -210.241 Base-Backbone interact. energy: -0.318 local terms energy: -205.578330 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -656.985975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.985975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.749685 (E_RNA) where: Base-Base interactions energy: -479.776 where: short stacking energy: -190.890 Base-Backbone interact. energy: 0.505 local terms energy: -178.479444 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -629.116434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.116434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.674231 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -181.089 Base-Backbone interact. energy: 0.531 local terms energy: -194.089266 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.558 (S_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: 22 Temperature: 1.250000 Total energy: -550.765405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.765405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.584928 (E_RNA) where: Base-Base interactions energy: -392.399 where: short stacking energy: -158.343 Base-Backbone interact. energy: -1.281 local terms energy: -162.905327 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -577.885857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.885857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520821 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -186.411 Base-Backbone interact. energy: -2.039 local terms energy: -150.150189 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -556.485106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.485106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.850672 (E_RNA) where: Base-Base interactions energy: -399.762 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.749 local terms energy: -158.340209 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -774.414005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.591966 (E_RNA) where: Base-Base interactions energy: -550.008 where: short stacking energy: -242.345 Base-Backbone interact. energy: -1.615 local terms energy: -222.968832 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -64.481 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: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -743.682817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.682817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.839193 (E_RNA) where: Base-Base interactions energy: -540.154 where: short stacking energy: -233.147 Base-Backbone interact. energy: -0.878 local terms energy: -202.807193 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -61.800 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: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -703.470483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.470483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.160360 (E_RNA) where: Base-Base interactions energy: -504.056 where: short stacking energy: -209.820 Base-Backbone interact. energy: -1.268 local terms energy: -201.836058 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -650.714503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.714503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.522732 (E_RNA) where: Base-Base interactions energy: -462.200 where: short stacking energy: -197.683 Base-Backbone interact. energy: -0.988 local terms energy: -190.334815 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -670.861312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.861312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.589277 (E_RNA) where: Base-Base interactions energy: -485.565 where: short stacking energy: -200.966 Base-Backbone interact. energy: -1.400 local terms energy: -194.624445 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -56.283 Dist. restrs. and SS energy: 10.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -661.889613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.889613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.876612 (E_RNA) where: Base-Base interactions energy: -448.032 where: short stacking energy: -193.697 Base-Backbone interact. energy: -0.389 local terms energy: -214.455688 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -628.754969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.754969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.046809 (E_RNA) where: Base-Base interactions energy: -446.882 where: short stacking energy: -183.418 Base-Backbone interact. energy: -0.650 local terms energy: -181.514561 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -34.733 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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -618.944583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.944583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.289873 (E_RNA) where: Base-Base interactions energy: -441.194 where: short stacking energy: -180.828 Base-Backbone interact. energy: 0.268 local terms energy: -182.363734 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -524.046712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.046712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.175129 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.444 local terms energy: -171.558760 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 5.128 (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: 23 Temperature: 1.350000 Total energy: -549.924274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981993 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -154.616 Base-Backbone interact. energy: -1.262 local terms energy: -152.103944 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 3.058 (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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -775.215730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.215730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.390250 (E_RNA) where: Base-Base interactions energy: -534.896 where: short stacking energy: -227.889 Base-Backbone interact. energy: -1.748 local terms energy: -238.745634 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -62.053 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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -749.217993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.217993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.330553 (E_RNA) where: Base-Base interactions energy: -530.447 where: short stacking energy: -216.637 Base-Backbone interact. energy: -0.687 local terms energy: -218.196110 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -59.321 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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -698.270425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.270425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.114406 (E_RNA) where: Base-Base interactions energy: -486.544 where: short stacking energy: -205.498 Base-Backbone interact. energy: -1.943 local terms energy: -211.627049 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -696.203221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.203221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.422230 (E_RNA) where: Base-Base interactions energy: -509.976 where: short stacking energy: -196.000 Base-Backbone interact. energy: -1.014 local terms energy: -188.432379 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 3.219 (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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -669.818075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.818075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.736972 (E_RNA) where: Base-Base interactions energy: -493.374 where: short stacking energy: -195.939 Base-Backbone interact. energy: -2.195 local terms energy: -177.168407 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -666.517314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.517314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.216622 (E_RNA) where: Base-Base interactions energy: -459.463 where: short stacking energy: -191.206 Base-Backbone interact. energy: -2.393 local terms energy: -205.360462 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -628.637931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.637931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.373019 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -180.919 Base-Backbone interact. energy: 0.807 local terms energy: -198.102577 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -556.273486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.273486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.361886 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.589 local terms energy: -154.491504 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -547.490853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.490853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.855633 (E_RNA) where: Base-Base interactions energy: -376.294 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.355 local terms energy: -172.206667 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -485.203023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.203023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.085498 (E_RNA) where: Base-Base interactions energy: -358.680 where: short stacking energy: -150.781 Base-Backbone interact. energy: -1.202 local terms energy: -135.203940 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -750.448417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.448417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.516174 (E_RNA) where: Base-Base interactions energy: -539.745 where: short stacking energy: -217.616 Base-Backbone interact. energy: -1.768 local terms energy: -209.002628 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -58.083 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: 25 Temperature: 0.950000 Total energy: -750.950297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.950297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.201098 (E_RNA) where: Base-Base interactions energy: -534.319 where: short stacking energy: -206.185 Base-Backbone interact. energy: -1.552 local terms energy: -215.329862 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -58.613 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -715.085039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.085039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.419393 (E_RNA) where: Base-Base interactions energy: -486.251 where: short stacking energy: -212.759 Base-Backbone interact. energy: -1.307 local terms energy: -228.861423 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -61.742 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -712.030461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.030461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.911109 (E_RNA) where: Base-Base interactions energy: -508.004 where: short stacking energy: -211.193 Base-Backbone interact. energy: 2.221 local terms energy: -210.128003 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -668.953718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.953718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.977822 (E_RNA) where: Base-Base interactions energy: -483.024 where: short stacking energy: -179.431 Base-Backbone interact. energy: 0.319 local terms energy: -189.272487 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -651.774383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.774383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.929885 (E_RNA) where: Base-Base interactions energy: -468.556 where: short stacking energy: -180.375 Base-Backbone interact. energy: -0.732 local terms energy: -182.641501 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -52.454 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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -657.046749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.046749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.379100 (E_RNA) where: Base-Base interactions energy: -478.291 where: short stacking energy: -202.511 Base-Backbone interact. energy: -2.199 local terms energy: -177.888813 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -577.041563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.041563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423949 (E_RNA) where: Base-Base interactions energy: -424.881 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.574 local terms energy: -153.968662 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -570.091441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.230835 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -164.338 Base-Backbone interact. energy: -1.071 local terms energy: -154.314913 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -36.955 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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -531.879000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.879000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.594606 (E_RNA) where: Base-Base interactions energy: -370.175 where: short stacking energy: -152.218 Base-Backbone interact. energy: 0.110 local terms energy: -168.529441 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -756.628543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.628543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.661488 (E_RNA) where: Base-Base interactions energy: -545.606 where: short stacking energy: -213.745 Base-Backbone interact. energy: -1.269 local terms energy: -209.786658 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -55.355 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -741.233532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.233532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.331058 (E_RNA) where: Base-Base interactions energy: -516.433 where: short stacking energy: -225.817 Base-Backbone interact. energy: -1.911 local terms energy: -222.986764 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -64.626 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: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -748.400490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.400490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.276145 (E_RNA) where: Base-Base interactions energy: -527.601 where: short stacking energy: -215.664 Base-Backbone interact. energy: -0.555 local terms energy: -223.120511 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -59.521 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -694.215356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.215356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.999393 (E_RNA) where: Base-Base interactions energy: -472.739 where: short stacking energy: -204.127 Base-Backbone interact. energy: -1.653 local terms energy: -220.606546 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -661.832182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.832182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.949142 (E_RNA) where: Base-Base interactions energy: -458.280 where: short stacking energy: -174.507 Base-Backbone interact. energy: -1.413 local terms energy: -204.255514 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -660.032879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.032879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.008402 (E_RNA) where: Base-Base interactions energy: -466.247 where: short stacking energy: -202.077 Base-Backbone interact. energy: -0.233 local terms energy: -194.528287 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -633.698400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.698400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.649887 (E_RNA) where: Base-Base interactions energy: -455.065 where: short stacking energy: -188.492 Base-Backbone interact. energy: -1.844 local terms energy: -178.740340 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -594.517654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.517654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250723 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -177.860 Base-Backbone interact. energy: -0.997 local terms energy: -155.747840 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -583.172948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.205187 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -176.431 Base-Backbone interact. energy: -0.413 local terms energy: -163.106735 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -509.524074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.524074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.643324 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.732 local terms energy: -135.297715 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -753.654372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.654372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.145037 (E_RNA) where: Base-Base interactions energy: -537.445 where: short stacking energy: -222.908 Base-Backbone interact. energy: -0.810 local terms energy: -215.890745 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -55.240 Dist. restrs. and SS energy: 0.491 (S_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: 27 Temperature: 0.950000 Total energy: -746.207992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.207992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.517360 (E_RNA) where: Base-Base interactions energy: -516.306 where: short stacking energy: -218.873 Base-Backbone interact. energy: -0.243 local terms energy: -229.968047 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -64.046 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: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -734.024454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.024454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.623893 (E_RNA) where: Base-Base interactions energy: -534.528 where: short stacking energy: -213.346 Base-Backbone interact. energy: 0.919 local terms energy: -205.015139 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -709.433924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.433924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.840875 (E_RNA) where: Base-Base interactions energy: -512.523 where: short stacking energy: -199.841 Base-Backbone interact. energy: -1.673 local terms energy: -195.644889 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.519 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: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -679.442445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.442445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.256358 (E_RNA) where: Base-Base interactions energy: -503.553 where: short stacking energy: -202.963 Base-Backbone interact. energy: -0.019 local terms energy: -182.684585 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -669.376085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.376085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.645387 (E_RNA) where: Base-Base interactions energy: -482.995 where: short stacking energy: -199.717 Base-Backbone interact. energy: 0.013 local terms energy: -186.663857 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.394 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: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -627.652253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.652253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.047026 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -173.754 Base-Backbone interact. energy: -1.692 local terms energy: -184.912297 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -606.275254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.275254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.449090 (E_RNA) where: Base-Base interactions energy: -435.870 where: short stacking energy: -176.915 Base-Backbone interact. energy: -0.127 local terms energy: -171.452076 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -581.116251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.116251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.527925 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -164.487 Base-Backbone interact. energy: -2.266 local terms energy: -157.556134 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -550.806201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.806201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.604872 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -163.963 Base-Backbone interact. energy: 1.041 local terms energy: -138.870192 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -779.264359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.264359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.579044 (E_RNA) where: Base-Base interactions energy: -546.683 where: short stacking energy: -239.506 Base-Backbone interact. energy: 0.069 local terms energy: -232.964590 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -65.035 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: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -741.341456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.341456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.753845 (E_RNA) where: Base-Base interactions energy: -527.715 where: short stacking energy: -223.984 Base-Backbone interact. energy: -1.257 local terms energy: -212.781251 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -57.574 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -732.702681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.702681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.752601 (E_RNA) where: Base-Base interactions energy: -525.234 where: short stacking energy: -207.393 Base-Backbone interact. energy: -1.549 local terms energy: -205.970132 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -54.574 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: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -682.985627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.985627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.309755 (E_RNA) where: Base-Base interactions energy: -486.094 where: short stacking energy: -190.878 Base-Backbone interact. energy: -1.208 local terms energy: -198.008016 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -681.811185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.811185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.120005 (E_RNA) where: Base-Base interactions energy: -501.541 where: short stacking energy: -202.347 Base-Backbone interact. energy: -2.742 local terms energy: -180.837200 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -643.662612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.662612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.330320 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -192.793 Base-Backbone interact. energy: -0.031 local terms energy: -205.122262 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -614.284428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.284428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.293475 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -176.504 Base-Backbone interact. energy: -0.484 local terms energy: -200.214241 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 3.009 (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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -629.382938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.382938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.739279 (E_RNA) where: Base-Base interactions energy: -448.187 where: short stacking energy: -178.209 Base-Backbone interact. energy: -1.695 local terms energy: -181.857780 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 2.356 (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: 28 Temperature: 1.300000 Total energy: -605.176962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.176962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289832 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -175.049 Base-Backbone interact. energy: 2.467 local terms energy: -185.512889 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 3.113 (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: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -561.784841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.568148 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -156.891 Base-Backbone interact. energy: -1.857 local terms energy: -157.392612 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -761.245082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.245082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.785284 (E_RNA) where: Base-Base interactions energy: -527.226 where: short stacking energy: -222.133 Base-Backbone interact. energy: -0.423 local terms energy: -234.136485 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: 0.540 (S_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: 29 Temperature: 0.950000 Total energy: -761.749496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.749496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.357475 (E_RNA) where: Base-Base interactions energy: -533.145 where: short stacking energy: -222.146 Base-Backbone interact. energy: -2.994 local terms energy: -226.219313 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -62.937 Dist. restrs. and SS energy: 0.608 (S_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: 29 Temperature: 1.000000 Total energy: -741.163947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.163947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.627997 (E_RNA) where: Base-Base interactions energy: -528.329 where: short stacking energy: -226.984 Base-Backbone interact. energy: 0.515 local terms energy: -213.813651 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -66.235 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -686.120072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.120072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.949156 (E_RNA) where: Base-Base interactions energy: -493.091 where: short stacking energy: -212.878 Base-Backbone interact. energy: -0.342 local terms energy: -197.515949 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -650.928442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.928442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.845177 (E_RNA) where: Base-Base interactions energy: -449.906 where: short stacking energy: -198.820 Base-Backbone interact. energy: 0.112 local terms energy: -202.050516 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -640.338927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.338927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.777014 (E_RNA) where: Base-Base interactions energy: -446.827 where: short stacking energy: -183.729 Base-Backbone interact. energy: -1.171 local terms energy: -192.779110 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -53.999 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -627.751790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.751790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.981132 (E_RNA) where: Base-Base interactions energy: -472.029 where: short stacking energy: -180.487 Base-Backbone interact. energy: -1.831 local terms energy: -154.120923 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -36.980 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -637.724383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.724383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.912644 (E_RNA) where: Base-Base interactions energy: -464.678 where: short stacking energy: -190.559 Base-Backbone interact. energy: -0.666 local terms energy: -174.568885 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -566.464186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.464186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862180 (E_RNA) where: Base-Base interactions energy: -402.845 where: short stacking energy: -160.092 Base-Backbone interact. energy: -1.833 local terms energy: -164.183670 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -546.229972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.229972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.996029 (E_RNA) where: Base-Base interactions energy: -398.468 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.341 local terms energy: -150.186967 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -771.769385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.769385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.073040 (E_RNA) where: Base-Base interactions energy: -535.389 where: short stacking energy: -235.567 Base-Backbone interact. energy: -0.926 local terms energy: -235.757890 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -69.857 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: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -770.096941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.096941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.284509 (E_RNA) where: Base-Base interactions energy: -539.437 where: short stacking energy: -236.031 Base-Backbone interact. energy: -0.137 local terms energy: -230.710363 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -64.532 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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -718.920885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.920885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.657231 (E_RNA) where: Base-Base interactions energy: -516.301 where: short stacking energy: -210.721 Base-Backbone interact. energy: -1.582 local terms energy: -207.773954 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -55.410 Dist. restrs. and SS energy: 6.736 (S_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: 30 Temperature: 1.050000 Total energy: -723.800021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.800021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.376038 (E_RNA) where: Base-Base interactions energy: -500.031 where: short stacking energy: -208.573 Base-Backbone interact. energy: -2.047 local terms energy: -222.297746 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 0.576 (S_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: 30 Temperature: 1.100000 Total energy: -675.264446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.264446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.340820 (E_RNA) where: Base-Base interactions energy: -470.448 where: short stacking energy: -208.317 Base-Backbone interact. energy: -0.477 local terms energy: -205.416018 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -654.912864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.912864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.175446 (E_RNA) where: Base-Base interactions energy: -471.510 where: short stacking energy: -200.365 Base-Backbone interact. energy: -2.362 local terms energy: -182.303597 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -630.033199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.033199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.667613 (E_RNA) where: Base-Base interactions energy: -456.047 where: short stacking energy: -198.574 Base-Backbone interact. energy: 0.224 local terms energy: -175.844479 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -624.458510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.458510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.686632 (E_RNA) where: Base-Base interactions energy: -455.661 where: short stacking energy: -180.579 Base-Backbone interact. energy: -0.609 local terms energy: -168.416722 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -586.068179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.678351 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -161.557 Base-Backbone interact. energy: -2.020 local terms energy: -148.771201 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -526.011679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.011679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.496057 (E_RNA) where: Base-Base interactions energy: -378.029 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.162 local terms energy: -150.305168 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -753.948951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.948951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.459010 (E_RNA) where: Base-Base interactions energy: -529.990 where: short stacking energy: -236.364 Base-Backbone interact. energy: -2.282 local terms energy: -222.187222 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -64.430 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: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -727.692928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.692928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.071844 (E_RNA) where: Base-Base interactions energy: -534.086 where: short stacking energy: -219.549 Base-Backbone interact. energy: -0.564 local terms energy: -197.422375 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 4.379 (S_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: 31 Temperature: 1.000000 Total energy: -737.073323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.073323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.569668 (E_RNA) where: Base-Base interactions energy: -520.653 where: short stacking energy: -229.599 Base-Backbone interact. energy: -0.200 local terms energy: -216.716699 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -63.875 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -712.633302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.894775 (E_RNA) where: Base-Base interactions energy: -504.561 where: short stacking energy: -208.206 Base-Backbone interact. energy: -2.627 local terms energy: -205.707009 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -57.569 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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -675.894383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.894383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.339310 (E_RNA) where: Base-Base interactions energy: -470.375 where: short stacking energy: -197.762 Base-Backbone interact. energy: -1.765 local terms energy: -204.199979 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -52.455 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: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -690.203141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.203141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.563330 (E_RNA) where: Base-Base interactions energy: -506.546 where: short stacking energy: -194.887 Base-Backbone interact. energy: -0.541 local terms energy: -183.476172 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -54.876 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: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -642.024569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.024569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.960141 (E_RNA) where: Base-Base interactions energy: -452.829 where: short stacking energy: -186.748 Base-Backbone interact. energy: -0.788 local terms energy: -189.342840 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -635.229780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.229780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.765049 (E_RNA) where: Base-Base interactions energy: -433.589 where: short stacking energy: -180.497 Base-Backbone interact. energy: -0.590 local terms energy: -201.586304 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -589.460679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.549734 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -177.360 Base-Backbone interact. energy: 0.069 local terms energy: -167.262103 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -571.874103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.874103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.154194 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -157.273 Base-Backbone interact. energy: -1.596 local terms energy: -156.398707 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -762.577538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.577538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.853367 (E_RNA) where: Base-Base interactions energy: -535.085 where: short stacking energy: -212.601 Base-Backbone interact. energy: -0.755 local terms energy: -227.013070 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -55.738 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -745.697558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.697558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.476582 (E_RNA) where: Base-Base interactions energy: -511.398 where: short stacking energy: -216.773 Base-Backbone interact. energy: -1.366 local terms energy: -236.712354 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -732.876741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.876741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.071499 (E_RNA) where: Base-Base interactions energy: -517.743 where: short stacking energy: -217.957 Base-Backbone interact. energy: 0.088 local terms energy: -215.417088 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -61.048 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -717.852812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.852812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.203660 (E_RNA) where: Base-Base interactions energy: -514.883 where: short stacking energy: -217.431 Base-Backbone interact. energy: -1.983 local terms energy: -201.337219 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -54.145 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: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -684.699492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.699492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.816623 (E_RNA) where: Base-Base interactions energy: -476.738 where: short stacking energy: -184.250 Base-Backbone interact. energy: -1.662 local terms energy: -206.416610 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -52.162 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -665.732899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.732899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.968369 (E_RNA) where: Base-Base interactions energy: -471.610 where: short stacking energy: -190.588 Base-Backbone interact. energy: -2.186 local terms energy: -192.172430 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -51.259 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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -657.803555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.803555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.028787 (E_RNA) where: Base-Base interactions energy: -465.769 where: short stacking energy: -195.094 Base-Backbone interact. energy: -1.398 local terms energy: -191.861998 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 1.225 (S_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: 32 Temperature: 1.250000 Total energy: -632.932590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.932590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.569473 (E_RNA) where: Base-Base interactions energy: -460.071 where: short stacking energy: -184.721 Base-Backbone interact. energy: -1.119 local terms energy: -173.379563 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -600.271790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.271790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.274507 (E_RNA) where: Base-Base interactions energy: -437.320 where: short stacking energy: -178.611 Base-Backbone interact. energy: -0.964 local terms energy: -162.990183 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -562.441302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.954266 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.368 local terms energy: -177.768006 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -762.051511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.051511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.227739 (E_RNA) where: Base-Base interactions energy: -537.398 where: short stacking energy: -232.941 Base-Backbone interact. energy: -2.524 local terms energy: -222.306312 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -64.277 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: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -733.470496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.470496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.995787 (E_RNA) where: Base-Base interactions energy: -517.833 where: short stacking energy: -214.088 Base-Backbone interact. energy: -1.243 local terms energy: -218.919697 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -59.242 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -732.947391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.947391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.270707 (E_RNA) where: Base-Base interactions energy: -512.274 where: short stacking energy: -225.882 Base-Backbone interact. energy: 0.308 local terms energy: -221.305100 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: 0.323 (S_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: 33 Temperature: 1.050000 Total energy: -725.952624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.952624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.526778 (E_RNA) where: Base-Base interactions energy: -517.207 where: short stacking energy: -214.536 Base-Backbone interact. energy: -0.521 local terms energy: -208.799097 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -683.885062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.885062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.543536 (E_RNA) where: Base-Base interactions energy: -474.914 where: short stacking energy: -193.143 Base-Backbone interact. energy: -1.204 local terms energy: -208.425562 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -648.672961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.672961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.741866 (E_RNA) where: Base-Base interactions energy: -451.717 where: short stacking energy: -191.081 Base-Backbone interact. energy: -0.477 local terms energy: -197.547850 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -652.302984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.302984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.571533 (E_RNA) where: Base-Base interactions energy: -481.424 where: short stacking energy: -180.706 Base-Backbone interact. energy: -1.327 local terms energy: -169.820182 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -43.695 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: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -648.289096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.289096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.026234 (E_RNA) where: Base-Base interactions energy: -448.439 where: short stacking energy: -189.752 Base-Backbone interact. energy: -2.124 local terms energy: -199.462431 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -574.054373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.054373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.202267 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -164.711 Base-Backbone interact. energy: 0.385 local terms energy: -151.731089 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -572.321241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917506 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.314 local terms energy: -162.880165 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -766.349833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.349833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.547548 (E_RNA) where: Base-Base interactions energy: -526.801 where: short stacking energy: -233.234 Base-Backbone interact. energy: -1.885 local terms energy: -237.861675 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -66.257 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -737.086491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.086491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.469773 (E_RNA) where: Base-Base interactions energy: -530.821 where: short stacking energy: -215.588 Base-Backbone interact. energy: -1.899 local terms energy: -207.749767 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -721.022779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.022779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.340692 (E_RNA) where: Base-Base interactions energy: -506.716 where: short stacking energy: -222.491 Base-Backbone interact. energy: -1.516 local terms energy: -213.108502 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -62.903 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: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -716.389698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.389698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.110395 (E_RNA) where: Base-Base interactions energy: -502.938 where: short stacking energy: -204.167 Base-Backbone interact. energy: -0.311 local terms energy: -213.860551 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -52.907 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -669.372801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.372801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.001851 (E_RNA) where: Base-Base interactions energy: -464.386 where: short stacking energy: -194.249 Base-Backbone interact. energy: 0.016 local terms energy: -205.632397 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -56.291 Dist. restrs. and SS energy: 0.629 (S_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: 34 Temperature: 1.150000 Total energy: -695.490687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.490687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.631114 (E_RNA) where: Base-Base interactions energy: -491.029 where: short stacking energy: -214.617 Base-Backbone interact. energy: -1.469 local terms energy: -203.133145 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -55.943 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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -636.408628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.408628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.847426 (E_RNA) where: Base-Base interactions energy: -456.204 where: short stacking energy: -179.770 Base-Backbone interact. energy: 1.208 local terms energy: -181.851806 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -623.655038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.655038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.035702 (E_RNA) where: Base-Base interactions energy: -449.487 where: short stacking energy: -181.982 Base-Backbone interact. energy: -1.649 local terms energy: -176.899980 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -607.957000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.957000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.397308 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -172.683 Base-Backbone interact. energy: -3.349 local terms energy: -178.860868 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -577.236696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.236696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.906179 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -168.566 Base-Backbone interact. energy: 2.273 local terms energy: -176.563232 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -762.873832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.873832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.409115 (E_RNA) where: Base-Base interactions energy: -525.630 where: short stacking energy: -237.327 Base-Backbone interact. energy: -1.696 local terms energy: -237.082954 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -68.048 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -746.082814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.082814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.777335 (E_RNA) where: Base-Base interactions energy: -524.172 where: short stacking energy: -231.539 Base-Backbone interact. energy: -0.115 local terms energy: -222.490879 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -721.434201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.434201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.111236 (E_RNA) where: Base-Base interactions energy: -510.217 where: short stacking energy: -211.813 Base-Backbone interact. energy: -1.399 local terms energy: -214.496125 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 4.677 (S_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: 35 Temperature: 1.050000 Total energy: -721.163011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.163011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.486055 (E_RNA) where: Base-Base interactions energy: -526.373 where: short stacking energy: -231.275 Base-Backbone interact. energy: -0.987 local terms energy: -194.126006 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -690.460485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.460485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.990403 (E_RNA) where: Base-Base interactions energy: -496.272 where: short stacking energy: -209.479 Base-Backbone interact. energy: 4.495 local terms energy: -199.213963 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -649.814650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.814650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.179743 (E_RNA) where: Base-Base interactions energy: -460.988 where: short stacking energy: -187.892 Base-Backbone interact. energy: 0.053 local terms energy: -189.244221 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -46.879 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -650.921911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.921911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.709981 (E_RNA) where: Base-Base interactions energy: -462.176 where: short stacking energy: -184.902 Base-Backbone interact. energy: -2.018 local terms energy: -187.516130 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -618.282636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.282636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.707111 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -179.023 Base-Backbone interact. energy: -0.693 local terms energy: -193.077295 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -614.920960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.920960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.462179 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -178.546 Base-Backbone interact. energy: -0.431 local terms energy: -184.592543 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -556.664699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.664699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906316 (E_RNA) where: Base-Base interactions energy: -395.508 where: short stacking energy: -162.296 Base-Backbone interact. energy: 1.348 local terms energy: -163.746050 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 1.242 (S_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: 36 Temperature: 0.900000 Total energy: -750.734046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.734046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.887107 (E_RNA) where: Base-Base interactions energy: -526.682 where: short stacking energy: -232.574 Base-Backbone interact. energy: -1.685 local terms energy: -223.520802 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 1.153 (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: 36 Temperature: 0.950000 Total energy: -743.937632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.937632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.187312 (E_RNA) where: Base-Base interactions energy: -516.045 where: short stacking energy: -206.739 Base-Backbone interact. energy: -3.482 local terms energy: -224.659544 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -56.517 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: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -731.650700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.650700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.776926 (E_RNA) where: Base-Base interactions energy: -509.210 where: short stacking energy: -205.587 Base-Backbone interact. energy: -2.617 local terms energy: -222.949501 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: 3.126 (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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -716.496890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.496890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.704448 (E_RNA) where: Base-Base interactions energy: -504.663 where: short stacking energy: -205.060 Base-Backbone interact. energy: -1.188 local terms energy: -210.853057 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -57.072 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -671.758075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.758075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.859215 (E_RNA) where: Base-Base interactions energy: -472.933 where: short stacking energy: -193.367 Base-Backbone interact. energy: -1.840 local terms energy: -197.086112 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -46.403 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: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -661.819165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.819165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.211428 (E_RNA) where: Base-Base interactions energy: -476.897 where: short stacking energy: -196.143 Base-Backbone interact. energy: 4.772 local terms energy: -190.086559 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -47.096 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -636.626224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.626224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.966976 (E_RNA) where: Base-Base interactions energy: -446.728 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.849 local terms energy: -189.389685 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -42.639 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -626.940771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.940771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.221335 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -180.284 Base-Backbone interact. energy: -1.130 local terms energy: -198.855835 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -53.317 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: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -626.549902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.549902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.989079 (E_RNA) where: Base-Base interactions energy: -444.157 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.764 local terms energy: -183.067861 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -543.472798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.472798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.626272 (E_RNA) where: Base-Base interactions energy: -378.689 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.617 local terms energy: -165.320674 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: 1.153 (S_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: 37 Temperature: 0.900000 Total energy: -762.351964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.351964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.439037 (E_RNA) where: Base-Base interactions energy: -529.613 where: short stacking energy: -230.069 Base-Backbone interact. energy: -0.158 local terms energy: -233.667277 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -751.209280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.209280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.464671 (E_RNA) where: Base-Base interactions energy: -543.461 where: short stacking energy: -224.201 Base-Backbone interact. energy: -0.348 local terms energy: -211.655910 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -720.188982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.188982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.423067 (E_RNA) where: Base-Base interactions energy: -522.417 where: short stacking energy: -213.145 Base-Backbone interact. energy: -1.235 local terms energy: -196.770445 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -52.255 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: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -730.656670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.656670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.811944 (E_RNA) where: Base-Base interactions energy: -518.036 where: short stacking energy: -225.123 Base-Backbone interact. energy: -0.490 local terms energy: -212.286051 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -57.230 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: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -671.645566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.645566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.865719 (E_RNA) where: Base-Base interactions energy: -472.287 where: short stacking energy: -193.338 Base-Backbone interact. energy: -2.574 local terms energy: -197.005407 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -52.466 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -654.390937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.390937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.080582 (E_RNA) where: Base-Base interactions energy: -458.780 where: short stacking energy: -191.734 Base-Backbone interact. energy: -1.335 local terms energy: -194.965198 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -655.894065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.894065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.158638 (E_RNA) where: Base-Base interactions energy: -485.344 where: short stacking energy: -197.397 Base-Backbone interact. energy: 0.923 local terms energy: -171.737965 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -44.568 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -619.637731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.637731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.534378 (E_RNA) where: Base-Base interactions energy: -446.901 where: short stacking energy: -183.430 Base-Backbone interact. energy: 1.105 local terms energy: -176.738259 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -637.229804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.229804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.269737 (E_RNA) where: Base-Base interactions energy: -447.814 where: short stacking energy: -177.664 Base-Backbone interact. energy: -1.546 local terms energy: -188.909724 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -570.392613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.392613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.175867 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -164.140 Base-Backbone interact. energy: 0.170 local terms energy: -167.556241 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -754.924396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.924396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.970265 (E_RNA) where: Base-Base interactions energy: -528.387 where: short stacking energy: -215.047 Base-Backbone interact. energy: -1.441 local terms energy: -228.141785 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -732.935025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.935025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.011210 (E_RNA) where: Base-Base interactions energy: -518.821 where: short stacking energy: -228.220 Base-Backbone interact. energy: -0.263 local terms energy: -214.926840 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -721.279335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.279335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.975066 (E_RNA) where: Base-Base interactions energy: -504.997 where: short stacking energy: -225.181 Base-Backbone interact. energy: -0.236 local terms energy: -216.742170 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -706.678581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.678581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.295751 (E_RNA) where: Base-Base interactions energy: -497.948 where: short stacking energy: -227.934 Base-Backbone interact. energy: 0.460 local terms energy: -209.807971 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -677.679999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.679999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.587145 (E_RNA) where: Base-Base interactions energy: -485.064 where: short stacking energy: -210.192 Base-Backbone interact. energy: -0.426 local terms energy: -193.096558 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -664.998832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.998832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.680527 (E_RNA) where: Base-Base interactions energy: -478.249 where: short stacking energy: -198.637 Base-Backbone interact. energy: -1.085 local terms energy: -186.346263 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -626.506612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.506612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.739726 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.738 local terms energy: -191.011555 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -44.455 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -635.506908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.506908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.407126 (E_RNA) where: Base-Base interactions energy: -453.313 where: short stacking energy: -194.286 Base-Backbone interact. energy: 1.835 local terms energy: -184.929457 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -620.285587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.285587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.099885 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -177.411 Base-Backbone interact. energy: -0.259 local terms energy: -178.316938 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -576.190219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.190219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.805598 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.658 local terms energy: -175.215875 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.615 (S_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: -761.634238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.634238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.182518 (E_RNA) where: Base-Base interactions energy: -543.120 where: short stacking energy: -219.369 Base-Backbone interact. energy: -0.819 local terms energy: -221.243289 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -730.604534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.604534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.025914 (E_RNA) where: Base-Base interactions energy: -510.079 where: short stacking energy: -233.259 Base-Backbone interact. energy: -1.696 local terms energy: -219.251158 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -62.264 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: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -749.787549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.787549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.138860 (E_RNA) where: Base-Base interactions energy: -526.825 where: short stacking energy: -222.837 Base-Backbone interact. energy: -0.567 local terms energy: -222.746735 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -61.556 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: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -711.155967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.155967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.248678 (E_RNA) where: Base-Base interactions energy: -506.269 where: short stacking energy: -213.756 Base-Backbone interact. energy: -0.473 local terms energy: -205.506313 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -702.607329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.607329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.359827 (E_RNA) where: Base-Base interactions energy: -494.436 where: short stacking energy: -222.514 Base-Backbone interact. energy: -0.028 local terms energy: -208.895782 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -665.934588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.934588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.017966 (E_RNA) where: Base-Base interactions energy: -468.862 where: short stacking energy: -196.597 Base-Backbone interact. energy: 0.310 local terms energy: -198.466187 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 1.083 (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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -641.339074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.339074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.242278 (E_RNA) where: Base-Base interactions energy: -451.265 where: short stacking energy: -189.195 Base-Backbone interact. energy: -1.262 local terms energy: -189.714962 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -602.661106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.661106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114072 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -183.420 Base-Backbone interact. energy: -0.274 local terms energy: -165.610511 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -612.608826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.608826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.994237 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.847 local terms energy: -178.791310 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -40.354 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: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -578.215205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572567 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -159.795 Base-Backbone interact. energy: -1.060 local terms energy: -159.670036 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -41.639 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: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -768.811567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.811567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.805632 (E_RNA) where: Base-Base interactions energy: -544.881 where: short stacking energy: -213.280 Base-Backbone interact. energy: -2.916 local terms energy: -224.008893 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -60.735 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -744.755768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.755768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.792112 (E_RNA) where: Base-Base interactions energy: -527.295 where: short stacking energy: -236.679 Base-Backbone interact. energy: -0.988 local terms energy: -216.509185 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -62.476 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: -747.427952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.427952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.497296 (E_RNA) where: Base-Base interactions energy: -536.977 where: short stacking energy: -226.998 Base-Backbone interact. energy: -2.214 local terms energy: -208.306418 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -62.011 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: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -726.158318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.158318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.444414 (E_RNA) where: Base-Base interactions energy: -518.497 where: short stacking energy: -224.062 Base-Backbone interact. energy: -0.503 local terms energy: -207.444578 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -61.421 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: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -686.118031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.118031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.496013 (E_RNA) where: Base-Base interactions energy: -484.797 where: short stacking energy: -206.005 Base-Backbone interact. energy: -0.541 local terms energy: -201.157719 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -52.909 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: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -643.611040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.611040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.243796 (E_RNA) where: Base-Base interactions energy: -466.790 where: short stacking energy: -178.951 Base-Backbone interact. energy: -0.091 local terms energy: -177.362666 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -645.802974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.802974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.368316 (E_RNA) where: Base-Base interactions energy: -462.472 where: short stacking energy: -197.871 Base-Backbone interact. energy: -1.079 local terms energy: -182.816759 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -47.078 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: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -643.882836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.882836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.337644 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -176.399 Base-Backbone interact. energy: -0.680 local terms energy: -198.518506 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -615.686806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.686806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.840974 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -193.132 Base-Backbone interact. energy: 0.007 local terms energy: -179.453477 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -572.707426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.707426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.149316 (E_RNA) where: Base-Base interactions energy: -414.206 where: short stacking energy: -161.371 Base-Backbone interact. energy: -1.125 local terms energy: -160.818326 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 3.442 (S_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: -771.198374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.198374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.791463 (E_RNA) where: Base-Base interactions energy: -544.032 where: short stacking energy: -215.613 Base-Backbone interact. energy: -0.929 local terms energy: -228.830930 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -61.430 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -755.752313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.752313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.198113 (E_RNA) where: Base-Base interactions energy: -534.382 where: short stacking energy: -232.606 Base-Backbone interact. energy: -1.277 local terms energy: -220.539981 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -62.868 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -736.317982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.317982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.695122 (E_RNA) where: Base-Base interactions energy: -508.784 where: short stacking energy: -221.005 Base-Backbone interact. energy: -1.201 local terms energy: -226.709767 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -710.241204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.241204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.947025 (E_RNA) where: Base-Base interactions energy: -504.293 where: short stacking energy: -212.796 Base-Backbone interact. energy: -1.522 local terms energy: -205.131761 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -62.403 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -692.316509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.316509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.014503 (E_RNA) where: Base-Base interactions energy: -500.812 where: short stacking energy: -200.564 Base-Backbone interact. energy: -1.085 local terms energy: -191.117502 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -627.190944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.190944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.867253 (E_RNA) where: Base-Base interactions energy: -440.348 where: short stacking energy: -191.403 Base-Backbone interact. energy: -2.015 local terms energy: -185.503947 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -610.033747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.033747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.107797 (E_RNA) where: Base-Base interactions energy: -429.175 where: short stacking energy: -184.446 Base-Backbone interact. energy: -0.412 local terms energy: -181.521679 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -638.851115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.851115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.451827 (E_RNA) where: Base-Base interactions energy: -446.149 where: short stacking energy: -170.902 Base-Backbone interact. energy: -1.915 local terms energy: -191.388112 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -44.572 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: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -627.072027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.072027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.119629 (E_RNA) where: Base-Base interactions energy: -440.766 where: short stacking energy: -178.129 Base-Backbone interact. energy: -1.037 local terms energy: -187.316558 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -554.348430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.348430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.225995 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -151.846 Base-Backbone interact. energy: 1.160 local terms energy: -144.760947 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -765.057385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.057385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.280036 (E_RNA) where: Base-Base interactions energy: -539.586 where: short stacking energy: -221.199 Base-Backbone interact. energy: -0.837 local terms energy: -227.856996 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -64.909 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -757.597630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.597630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.033918 (E_RNA) where: Base-Base interactions energy: -529.142 where: short stacking energy: -229.378 Base-Backbone interact. energy: -2.569 local terms energy: -226.323211 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -60.986 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: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -704.338355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.338355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.802962 (E_RNA) where: Base-Base interactions energy: -483.791 where: short stacking energy: -211.897 Base-Backbone interact. energy: -0.679 local terms energy: -220.333597 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -58.762 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -689.976490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.976490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.080822 (E_RNA) where: Base-Base interactions energy: -485.668 where: short stacking energy: -215.291 Base-Backbone interact. energy: -1.284 local terms energy: -203.128343 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -52.771 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -697.130612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.130612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.720498 (E_RNA) where: Base-Base interactions energy: -493.993 where: short stacking energy: -214.049 Base-Backbone interact. energy: -0.151 local terms energy: -203.576230 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -54.796 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -619.714350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.714350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.666106 (E_RNA) where: Base-Base interactions energy: -453.897 where: short stacking energy: -179.908 Base-Backbone interact. energy: -0.148 local terms energy: -166.621318 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.952 (S_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: 42 Temperature: 1.200000 Total energy: -647.531090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.531090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.667571 (E_RNA) where: Base-Base interactions energy: -461.937 where: short stacking energy: -189.039 Base-Backbone interact. energy: -1.517 local terms energy: -184.213937 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -53.388 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: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -613.550839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.550839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.134871 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.260 local terms energy: -174.922439 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -618.613010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.613010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.598841 (E_RNA) where: Base-Base interactions energy: -443.137 where: short stacking energy: -191.892 Base-Backbone interact. energy: -1.169 local terms energy: -175.292891 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -559.968361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.968361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.473771 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.379 local terms energy: -160.013540 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -761.541483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.541483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.304524 (E_RNA) where: Base-Base interactions energy: -544.152 where: short stacking energy: -216.751 Base-Backbone interact. energy: -1.256 local terms energy: -218.896495 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -63.572 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -749.728167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.728167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.862533 (E_RNA) where: Base-Base interactions energy: -517.372 where: short stacking energy: -217.431 Base-Backbone interact. energy: -0.334 local terms energy: -232.156564 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -61.293 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -710.281036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.281036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.406326 (E_RNA) where: Base-Base interactions energy: -500.567 where: short stacking energy: -217.865 Base-Backbone interact. energy: -0.253 local terms energy: -209.586433 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -60.195 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -724.116829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.116829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.494516 (E_RNA) where: Base-Base interactions energy: -498.237 where: short stacking energy: -228.279 Base-Backbone interact. energy: 0.035 local terms energy: -226.292733 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -63.127 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: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -712.034572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.034572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.497272 (E_RNA) where: Base-Base interactions energy: -510.512 where: short stacking energy: -205.568 Base-Backbone interact. energy: -1.706 local terms energy: -200.279787 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -53.895 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: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -677.238194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.238194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.463453 (E_RNA) where: Base-Base interactions energy: -475.633 where: short stacking energy: -194.518 Base-Backbone interact. energy: -1.556 local terms energy: -200.273984 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -611.172483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.172483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.558215 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -170.478 Base-Backbone interact. energy: -2.570 local terms energy: -173.029006 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -638.225291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.225291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.702271 (E_RNA) where: Base-Base interactions energy: -453.944 where: short stacking energy: -189.814 Base-Backbone interact. energy: -0.221 local terms energy: -184.537094 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -51.336 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: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -582.617163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.617163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014479 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -172.689 Base-Backbone interact. energy: 3.419 local terms energy: -174.030859 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -44.883 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: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -578.782354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.782354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474796 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.953 local terms energy: -172.576523 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 5.692 (S_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: 44 Temperature: 0.900000 Total energy: -764.426272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.426272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.854284 (E_RNA) where: Base-Base interactions energy: -533.266 where: short stacking energy: -229.041 Base-Backbone interact. energy: -0.999 local terms energy: -230.589267 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -65.923 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: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -746.353481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.051506 (E_RNA) where: Base-Base interactions energy: -522.196 where: short stacking energy: -223.650 Base-Backbone interact. energy: -1.679 local terms energy: -225.175936 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -60.482 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -734.099442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.099442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.242826 (E_RNA) where: Base-Base interactions energy: -508.740 where: short stacking energy: -228.014 Base-Backbone interact. energy: -0.686 local terms energy: -224.817434 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -63.238 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -712.785947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.785947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.032943 (E_RNA) where: Base-Base interactions energy: -502.543 where: short stacking energy: -204.709 Base-Backbone interact. energy: -1.075 local terms energy: -209.414580 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -49.215 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: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -708.778611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.778611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.382864 (E_RNA) where: Base-Base interactions energy: -506.570 where: short stacking energy: -208.763 Base-Backbone interact. energy: -1.177 local terms energy: -201.635817 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: 0.604 (S_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: -652.215374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.215374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.811288 (E_RNA) where: Base-Base interactions energy: -474.947 where: short stacking energy: -190.713 Base-Backbone interact. energy: -0.863 local terms energy: -177.000462 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -654.872698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.872698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.352285 (E_RNA) where: Base-Base interactions energy: -452.971 where: short stacking energy: -186.580 Base-Backbone interact. energy: 1.219 local terms energy: -203.600494 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -51.220 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: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -609.468282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.468282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.077595 (E_RNA) where: Base-Base interactions energy: -448.079 where: short stacking energy: -177.637 Base-Backbone interact. energy: -1.536 local terms energy: -160.462421 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -609.063357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.063357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.606540 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -160.559 Base-Backbone interact. energy: 0.247 local terms energy: -183.540901 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -577.775032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.775032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.129963 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.226 local terms energy: -163.417095 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 3.355 (S_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: 45 Temperature: 0.900000 Total energy: -768.918528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.918528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.099708 (E_RNA) where: Base-Base interactions energy: -551.156 where: short stacking energy: -234.227 Base-Backbone interact. energy: -1.335 local terms energy: -216.609237 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -65.195 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: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -757.611203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.611203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.407546 (E_RNA) where: Base-Base interactions energy: -540.456 where: short stacking energy: -227.495 Base-Backbone interact. energy: -1.299 local terms energy: -219.652497 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -721.803408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.803408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.094677 (E_RNA) where: Base-Base interactions energy: -513.504 where: short stacking energy: -224.069 Base-Backbone interact. energy: -0.909 local terms energy: -207.682505 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -61.424 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -727.510260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.510260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.282623 (E_RNA) where: Base-Base interactions energy: -527.883 where: short stacking energy: -222.144 Base-Backbone interact. energy: -0.731 local terms energy: -199.669582 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: 0.772 (S_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: 45 Temperature: 1.100000 Total energy: -688.277303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.277303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.651836 (E_RNA) where: Base-Base interactions energy: -489.680 where: short stacking energy: -209.036 Base-Backbone interact. energy: -1.621 local terms energy: -197.351073 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -48.431 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -662.852287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.852287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.082996 (E_RNA) where: Base-Base interactions energy: -474.973 where: short stacking energy: -203.920 Base-Backbone interact. energy: -0.536 local terms energy: -187.573867 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -53.186 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: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -647.628605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.628605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.225216 (E_RNA) where: Base-Base interactions energy: -466.607 where: short stacking energy: -206.420 Base-Backbone interact. energy: -1.917 local terms energy: -179.700981 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.597 (S_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: 45 Temperature: 1.250000 Total energy: -606.703137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.703137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.783534 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -180.029 Base-Backbone interact. energy: -1.334 local terms energy: -171.918817 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 2.080 (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: 45 Temperature: 1.300000 Total energy: -593.121179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.121179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.359553 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -163.406 Base-Backbone interact. energy: -1.523 local terms energy: -165.856259 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -45.777 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: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -588.940655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130290 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.530 local terms energy: -172.224233 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -766.643206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.643206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.877943 (E_RNA) where: Base-Base interactions energy: -537.202 where: short stacking energy: -232.895 Base-Backbone interact. energy: -0.930 local terms energy: -228.746278 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -70.651 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: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -741.308109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.308109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.325266 (E_RNA) where: Base-Base interactions energy: -530.219 where: short stacking energy: -222.790 Base-Backbone interact. energy: -2.047 local terms energy: -214.059556 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 5.017 (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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -728.312377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.312377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.563920 (E_RNA) where: Base-Base interactions energy: -513.973 where: short stacking energy: -220.803 Base-Backbone interact. energy: 0.845 local terms energy: -215.435991 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -59.266 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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -702.790125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.790125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.790688 (E_RNA) where: Base-Base interactions energy: -500.382 where: short stacking energy: -219.460 Base-Backbone interact. energy: -2.073 local terms energy: -201.335670 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -62.129 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -686.057299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.057299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.213547 (E_RNA) where: Base-Base interactions energy: -474.025 where: short stacking energy: -196.520 Base-Backbone interact. energy: -1.441 local terms energy: -210.747827 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -52.156 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: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -679.856280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.856280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.463170 (E_RNA) where: Base-Base interactions energy: -470.826 where: short stacking energy: -201.425 Base-Backbone interact. energy: -3.009 local terms energy: -206.628548 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.607 (S_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: 46 Temperature: 1.200000 Total energy: -621.413866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.413866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.170355 (E_RNA) where: Base-Base interactions energy: -429.272 where: short stacking energy: -189.822 Base-Backbone interact. energy: -1.514 local terms energy: -192.384777 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -642.805572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.805572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.129873 (E_RNA) where: Base-Base interactions energy: -465.414 where: short stacking energy: -188.732 Base-Backbone interact. energy: -0.879 local terms energy: -176.837082 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.306 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: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -601.669570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.734589 (E_RNA) where: Base-Base interactions energy: -435.564 where: short stacking energy: -178.392 Base-Backbone interact. energy: -1.029 local terms energy: -166.142512 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 1.065 (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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -576.841125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.841125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299212 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -159.740 Base-Backbone interact. energy: -1.614 local terms energy: -162.328707 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -768.314328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.314328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.842872 (E_RNA) where: Base-Base interactions energy: -531.789 where: short stacking energy: -228.931 Base-Backbone interact. energy: -1.199 local terms energy: -235.855400 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -751.859005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.859005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.314181 (E_RNA) where: Base-Base interactions energy: -530.410 where: short stacking energy: -232.392 Base-Backbone interact. energy: -0.827 local terms energy: -221.076825 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -751.184300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.184300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.285869 (E_RNA) where: Base-Base interactions energy: -536.860 where: short stacking energy: -219.395 Base-Backbone interact. energy: -1.410 local terms energy: -216.016066 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -698.608223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.608223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.736553 (E_RNA) where: Base-Base interactions energy: -482.442 where: short stacking energy: -211.286 Base-Backbone interact. energy: -2.140 local terms energy: -214.154645 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -58.246 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: 47 Temperature: 1.100000 Total energy: -670.849049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.849049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.192901 (E_RNA) where: Base-Base interactions energy: -468.562 where: short stacking energy: -196.194 Base-Backbone interact. energy: 4.265 local terms energy: -206.895288 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -58.586 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: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -686.492446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.492446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.152712 (E_RNA) where: Base-Base interactions energy: -483.322 where: short stacking energy: -206.770 Base-Backbone interact. energy: -0.923 local terms energy: -202.908023 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.660 (S_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: 47 Temperature: 1.200000 Total energy: -627.878764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.878764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.548430 (E_RNA) where: Base-Base interactions energy: -445.441 where: short stacking energy: -193.118 Base-Backbone interact. energy: -1.874 local terms energy: -181.233538 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -633.607376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.607376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.487674 (E_RNA) where: Base-Base interactions energy: -453.670 where: short stacking energy: -192.145 Base-Backbone interact. energy: 0.556 local terms energy: -181.373859 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -613.136954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.136954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.731411 (E_RNA) where: Base-Base interactions energy: -423.476 where: short stacking energy: -175.037 Base-Backbone interact. energy: 1.526 local terms energy: -192.781416 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -597.677890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.677890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556952 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -176.843 Base-Backbone interact. energy: -1.081 local terms energy: -166.972477 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -775.585128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.585128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.830534 (E_RNA) where: Base-Base interactions energy: -536.588 where: short stacking energy: -226.613 Base-Backbone interact. energy: -0.108 local terms energy: -239.134436 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -67.886 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: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -740.278724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.278724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.491420 (E_RNA) where: Base-Base interactions energy: -513.726 where: short stacking energy: -215.464 Base-Backbone interact. energy: -1.268 local terms energy: -225.497462 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -58.160 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -745.526105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.526105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.651462 (E_RNA) where: Base-Base interactions energy: -539.959 where: short stacking energy: -223.288 Base-Backbone interact. energy: -4.058 local terms energy: -205.634691 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: 4.125 (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: 48 Temperature: 1.050000 Total energy: -678.535971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.535971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.259827 (E_RNA) where: Base-Base interactions energy: -479.323 where: short stacking energy: -208.054 Base-Backbone interact. energy: -0.921 local terms energy: -199.016745 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -707.958812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.958812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.174491 (E_RNA) where: Base-Base interactions energy: -501.627 where: short stacking energy: -211.987 Base-Backbone interact. energy: -2.601 local terms energy: -203.945962 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -56.031 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: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -668.812554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.812554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.122324 (E_RNA) where: Base-Base interactions energy: -478.163 where: short stacking energy: -188.102 Base-Backbone interact. energy: 0.398 local terms energy: -191.356468 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -46.314 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: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -630.749005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.749005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.774055 (E_RNA) where: Base-Base interactions energy: -441.119 where: short stacking energy: -187.631 Base-Backbone interact. energy: -0.046 local terms energy: -190.609446 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -54.950 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -616.286649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.286649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856443 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -179.237 Base-Backbone interact. energy: -0.810 local terms energy: -190.564891 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -631.549221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.549221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.941841 (E_RNA) where: Base-Base interactions energy: -446.066 where: short stacking energy: -180.489 Base-Backbone interact. energy: -0.530 local terms energy: -185.345403 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.167 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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -604.592048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.592048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.245094 (E_RNA) where: Base-Base interactions energy: -444.047 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.721 local terms energy: -160.477072 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -760.208913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.208913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.834701 (E_RNA) where: Base-Base interactions energy: -532.822 where: short stacking energy: -232.513 Base-Backbone interact. energy: -0.702 local terms energy: -227.311265 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -751.944301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.944301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.845161 (E_RNA) where: Base-Base interactions energy: -529.775 where: short stacking energy: -226.951 Base-Backbone interact. energy: -0.870 local terms energy: -224.200663 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 2.901 (S_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: 49 Temperature: 1.000000 Total energy: -730.033397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.033397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.231247 (E_RNA) where: Base-Base interactions energy: -517.623 where: short stacking energy: -226.854 Base-Backbone interact. energy: -1.150 local terms energy: -211.458301 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -64.743 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -713.249345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.249345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.560429 (E_RNA) where: Base-Base interactions energy: -511.552 where: short stacking energy: -214.753 Base-Backbone interact. energy: -1.309 local terms energy: -200.698770 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -60.581 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -671.538259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.538259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.557571 (E_RNA) where: Base-Base interactions energy: -479.545 where: short stacking energy: -199.556 Base-Backbone interact. energy: -0.362 local terms energy: -197.650418 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -664.431055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.431055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.142033 (E_RNA) where: Base-Base interactions energy: -461.365 where: short stacking energy: -207.778 Base-Backbone interact. energy: -0.952 local terms energy: -204.825144 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -623.399364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.399364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.270445 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -182.389 Base-Backbone interact. energy: -3.005 local terms energy: -179.173293 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -630.928861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.928861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.624802 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -183.438 Base-Backbone interact. energy: -0.635 local terms energy: -191.872556 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -589.043272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.043272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.386815 (E_RNA) where: Base-Base interactions energy: -432.539 where: short stacking energy: -168.991 Base-Backbone interact. energy: 0.208 local terms energy: -158.055235 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -573.023065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650529 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -163.454 Base-Backbone interact. energy: 0.337 local terms energy: -168.638868 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -746.799975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.799975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.850001 (E_RNA) where: Base-Base interactions energy: -526.261 where: short stacking energy: -227.327 Base-Backbone interact. energy: -1.177 local terms energy: -219.412489 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -65.128 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -749.071277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.071277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.803824 (E_RNA) where: Base-Base interactions energy: -529.057 where: short stacking energy: -229.502 Base-Backbone interact. energy: 0.813 local terms energy: -221.559558 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -61.853 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -733.520351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.520351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.726350 (E_RNA) where: Base-Base interactions energy: -514.810 where: short stacking energy: -221.438 Base-Backbone interact. energy: -1.604 local terms energy: -217.312624 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -56.769 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: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -701.319374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.319374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.559311 (E_RNA) where: Base-Base interactions energy: -488.938 where: short stacking energy: -208.336 Base-Backbone interact. energy: -2.111 local terms energy: -210.509767 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -64.710 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: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -690.628385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.628385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.995766 (E_RNA) where: Base-Base interactions energy: -485.975 where: short stacking energy: -209.172 Base-Backbone interact. energy: -1.797 local terms energy: -203.222961 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -59.163 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: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -659.191062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.191062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.451773 (E_RNA) where: Base-Base interactions energy: -469.172 where: short stacking energy: -196.171 Base-Backbone interact. energy: -1.563 local terms energy: -188.717185 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -46.559 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: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -677.067854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.067854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.520084 (E_RNA) where: Base-Base interactions energy: -482.982 where: short stacking energy: -190.780 Base-Backbone interact. energy: -0.782 local terms energy: -193.755513 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -50.996 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: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -586.917997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.917997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.263700 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -163.893 Base-Backbone interact. energy: 4.160 local terms energy: -180.503064 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -40.775 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: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -602.206655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.206655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.808651 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -186.904 Base-Backbone interact. energy: 0.263 local terms energy: -180.939179 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -586.224816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612980 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -181.897 Base-Backbone interact. energy: -0.056 local terms energy: -163.585069 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -47.065 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: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -777.638444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.638444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.770804 (E_RNA) where: Base-Base interactions energy: -546.649 where: short stacking energy: -235.471 Base-Backbone interact. energy: -2.842 local terms energy: -228.279236 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -66.716 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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -751.332608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.332608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.206440 (E_RNA) where: Base-Base interactions energy: -522.533 where: short stacking energy: -221.400 Base-Backbone interact. energy: -1.512 local terms energy: -228.161426 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -735.345043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.345043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.654016 (E_RNA) where: Base-Base interactions energy: -526.885 where: short stacking energy: -224.887 Base-Backbone interact. energy: -1.530 local terms energy: -207.238892 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -62.886 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: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -711.387254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.387254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.741225 (E_RNA) where: Base-Base interactions energy: -496.091 where: short stacking energy: -210.674 Base-Backbone interact. energy: -1.427 local terms energy: -214.223423 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -63.531 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -693.897322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.897322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.565464 (E_RNA) where: Base-Base interactions energy: -477.662 where: short stacking energy: -200.409 Base-Backbone interact. energy: -0.281 local terms energy: -216.622091 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -667.826783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.826783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.259121 (E_RNA) where: Base-Base interactions energy: -478.221 where: short stacking energy: -194.356 Base-Backbone interact. energy: -2.078 local terms energy: -187.959286 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -673.309241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.309241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.685020 (E_RNA) where: Base-Base interactions energy: -477.930 where: short stacking energy: -191.530 Base-Backbone interact. energy: 1.378 local terms energy: -197.132999 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -55.572 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: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -650.439171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.439171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.886385 (E_RNA) where: Base-Base interactions energy: -453.313 where: short stacking energy: -190.602 Base-Backbone interact. energy: -2.310 local terms energy: -196.262770 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -588.375992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.375992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.961234 (E_RNA) where: Base-Base interactions energy: -406.759 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.192 local terms energy: -185.010176 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 3.585 (S_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: 51 Temperature: 1.350000 Total energy: -599.052908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673769 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -176.282 Base-Backbone interact. energy: -0.367 local terms energy: -173.018677 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -766.319546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.319546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.537236 (E_RNA) where: Base-Base interactions energy: -544.356 where: short stacking energy: -232.928 Base-Backbone interact. energy: 0.057 local terms energy: -222.237985 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -64.725 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: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -751.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.324621 (E_RNA) where: Base-Base interactions energy: -521.791 where: short stacking energy: -206.697 Base-Backbone interact. energy: -1.191 local terms energy: -229.342545 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -56.478 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -758.607262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.607262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.099759 (E_RNA) where: Base-Base interactions energy: -536.110 where: short stacking energy: -232.497 Base-Backbone interact. energy: -1.603 local terms energy: -221.387291 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. 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: -698.374718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.374718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.584778 (E_RNA) where: Base-Base interactions energy: -490.869 where: short stacking energy: -205.866 Base-Backbone interact. energy: -2.922 local terms energy: -204.793582 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -52.983 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -693.363500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.363500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.563015 (E_RNA) where: Base-Base interactions energy: -489.684 where: short stacking energy: -196.798 Base-Backbone interact. energy: -0.542 local terms energy: -203.337116 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -54.015 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -667.089008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.089008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.457044 (E_RNA) where: Base-Base interactions energy: -469.483 where: short stacking energy: -187.000 Base-Backbone interact. energy: -1.554 local terms energy: -197.420127 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -647.874549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.874549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.828483 (E_RNA) where: Base-Base interactions energy: -461.489 where: short stacking energy: -190.700 Base-Backbone interact. energy: -0.155 local terms energy: -187.184763 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -637.385044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.385044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.716590 (E_RNA) where: Base-Base interactions energy: -445.582 where: short stacking energy: -172.371 Base-Backbone interact. energy: 0.642 local terms energy: -192.776127 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -48.378 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -615.673079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.673079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.926056 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -175.482 Base-Backbone interact. energy: -2.323 local terms energy: -172.804737 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -44.914 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -575.081521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.081521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.871617 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.853 local terms energy: -169.959227 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -769.759483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.759483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.235931 (E_RNA) where: Base-Base interactions energy: -546.723 where: short stacking energy: -223.927 Base-Backbone interact. energy: 1.543 local terms energy: -225.055631 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -60.926 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: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -752.815710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.815710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.311613 (E_RNA) where: Base-Base interactions energy: -534.474 where: short stacking energy: -224.473 Base-Backbone interact. energy: 0.011 local terms energy: -218.848686 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -63.525 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -725.742990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.742990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.807524 (E_RNA) where: Base-Base interactions energy: -518.068 where: short stacking energy: -213.025 Base-Backbone interact. energy: -0.597 local terms energy: -208.142229 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: 1.065 (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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -713.767903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.767903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.643896 (E_RNA) where: Base-Base interactions energy: -504.720 where: short stacking energy: -214.281 Base-Backbone interact. energy: -0.788 local terms energy: -209.136397 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -58.395 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -672.753940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.753940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.561969 (E_RNA) where: Base-Base interactions energy: -469.739 where: short stacking energy: -188.080 Base-Backbone interact. energy: -2.438 local terms energy: -201.384780 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: 0.808 (S_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: 53 Temperature: 1.150000 Total energy: -671.394722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.394722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.816472 (E_RNA) where: Base-Base interactions energy: -486.036 where: short stacking energy: -195.378 Base-Backbone interact. energy: -0.250 local terms energy: -185.530897 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -621.250489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.250489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.834180 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -174.174 Base-Backbone interact. energy: -1.196 local terms energy: -188.824753 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -621.013726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.013726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.250333 (E_RNA) where: Base-Base interactions energy: -444.162 where: short stacking energy: -186.290 Base-Backbone interact. energy: -1.048 local terms energy: -176.040221 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -49.552 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -616.881897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.881897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.308379 (E_RNA) where: Base-Base interactions energy: -418.192 where: short stacking energy: -174.026 Base-Backbone interact. energy: -0.884 local terms energy: -198.232563 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -40.520 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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -616.299010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.299010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.033437 (E_RNA) where: Base-Base interactions energy: -451.236 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.722 local terms energy: -165.075129 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -766.483976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.483976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.997123 (E_RNA) where: Base-Base interactions energy: -540.173 where: short stacking energy: -212.119 Base-Backbone interact. energy: -2.419 local terms energy: -224.405418 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -751.727778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.727778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.898886 (E_RNA) where: Base-Base interactions energy: -526.734 where: short stacking energy: -218.872 Base-Backbone interact. energy: -3.382 local terms energy: -221.783368 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -62.320 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: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -742.875067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.875067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.193814 (E_RNA) where: Base-Base interactions energy: -516.003 where: short stacking energy: -220.079 Base-Backbone interact. energy: -1.530 local terms energy: -225.660313 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -60.263 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -711.818958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.818958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.486175 (E_RNA) where: Base-Base interactions energy: -498.791 where: short stacking energy: -220.149 Base-Backbone interact. energy: -2.551 local terms energy: -211.144381 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -683.361711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.361711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.022966 (E_RNA) where: Base-Base interactions energy: -496.444 where: short stacking energy: -205.303 Base-Backbone interact. energy: -1.338 local terms energy: -186.241644 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -56.436 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -646.753424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.753424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.686778 (E_RNA) where: Base-Base interactions energy: -455.591 where: short stacking energy: -199.898 Base-Backbone interact. energy: -1.110 local terms energy: -190.986284 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -635.430498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.430498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.046814 (E_RNA) where: Base-Base interactions energy: -447.352 where: short stacking energy: -187.170 Base-Backbone interact. energy: -2.263 local terms energy: -186.431856 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -55.911 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -632.669267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.669267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.755881 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -180.410 Base-Backbone interact. energy: -1.646 local terms energy: -195.117145 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -619.285012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.285012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.165958 (E_RNA) where: Base-Base interactions energy: -449.262 where: short stacking energy: -192.332 Base-Backbone interact. energy: -1.754 local terms energy: -169.149808 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -611.153776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.153776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.168815 (E_RNA) where: Base-Base interactions energy: -454.918 where: short stacking energy: -176.799 Base-Backbone interact. energy: -1.519 local terms energy: -155.732168 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 1.015 (S_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: 55 Temperature: 0.900000 Total energy: -767.269172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.269172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.288400 (E_RNA) where: Base-Base interactions energy: -552.942 where: short stacking energy: -230.208 Base-Backbone interact. energy: -0.972 local terms energy: -214.374768 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -760.258344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.258344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.442273 (E_RNA) where: Base-Base interactions energy: -539.149 where: short stacking energy: -227.226 Base-Backbone interact. energy: 0.010 local terms energy: -221.303607 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -61.602 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -725.683633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.683633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.024913 (E_RNA) where: Base-Base interactions energy: -511.480 where: short stacking energy: -206.567 Base-Backbone interact. energy: -1.294 local terms energy: -213.251127 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -56.639 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -702.944517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.944517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.360441 (E_RNA) where: Base-Base interactions energy: -492.389 where: short stacking energy: -224.682 Base-Backbone interact. energy: 0.584 local terms energy: -211.555778 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -675.480228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.480228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.524030 (E_RNA) where: Base-Base interactions energy: -463.953 where: short stacking energy: -187.939 Base-Backbone interact. energy: -1.109 local terms energy: -210.462339 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -54.358 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: 55 Temperature: 1.150000 Total energy: -691.008117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.008117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.399504 (E_RNA) where: Base-Base interactions energy: -490.823 where: short stacking energy: -195.064 Base-Backbone interact. energy: -1.454 local terms energy: -200.121847 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -56.601 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -645.118874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.118874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.992487 (E_RNA) where: Base-Base interactions energy: -453.117 where: short stacking energy: -195.980 Base-Backbone interact. energy: -0.700 local terms energy: -192.175230 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -660.703588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.703588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.885682 (E_RNA) where: Base-Base interactions energy: -486.273 where: short stacking energy: -187.812 Base-Backbone interact. energy: -2.613 local terms energy: -171.999394 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -49.151 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -602.874639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.917613 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.152 local terms energy: -173.306861 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -576.821270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.407968 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -151.530 Base-Backbone interact. energy: -2.510 local terms energy: -170.298009 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -756.433999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.433999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.612846 (E_RNA) where: Base-Base interactions energy: -531.233 where: short stacking energy: -206.442 Base-Backbone interact. energy: -2.247 local terms energy: -223.132842 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -57.526 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: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -742.607542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.607542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.883988 (E_RNA) where: Base-Base interactions energy: -520.423 where: short stacking energy: -225.832 Base-Backbone interact. energy: -1.097 local terms energy: -221.364235 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -57.070 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -718.007237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.007237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.641761 (E_RNA) where: Base-Base interactions energy: -503.896 where: short stacking energy: -228.506 Base-Backbone interact. energy: -0.155 local terms energy: -214.591129 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -706.221336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.221336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.236930 (E_RNA) where: Base-Base interactions energy: -503.140 where: short stacking energy: -205.758 Base-Backbone interact. energy: -1.489 local terms energy: -202.608049 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -671.821560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.821560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.240133 (E_RNA) where: Base-Base interactions energy: -474.570 where: short stacking energy: -197.137 Base-Backbone interact. energy: -0.128 local terms energy: -197.542643 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -674.232725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.232725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.972561 (E_RNA) where: Base-Base interactions energy: -473.616 where: short stacking energy: -186.679 Base-Backbone interact. energy: -3.441 local terms energy: -197.915021 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -654.413390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.413390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.576903 (E_RNA) where: Base-Base interactions energy: -477.123 where: short stacking energy: -188.994 Base-Backbone interact. energy: -0.775 local terms energy: -176.678789 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -50.456 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: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -625.109488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.109488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.282080 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -182.410 Base-Backbone interact. energy: -1.083 local terms energy: -184.033899 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -604.058677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.058677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.434397 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -184.900 Base-Backbone interact. energy: -1.591 local terms energy: -175.015325 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -41.078 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: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -591.459725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.968167 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -168.707 Base-Backbone interact. energy: -1.094 local terms energy: -179.943203 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -765.579961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.579961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.810883 (E_RNA) where: Base-Base interactions energy: -540.443 where: short stacking energy: -217.082 Base-Backbone interact. energy: -1.319 local terms energy: -224.048867 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -61.393 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -735.146896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.146896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.956602 (E_RNA) where: Base-Base interactions energy: -514.866 where: short stacking energy: -221.879 Base-Backbone interact. energy: -0.654 local terms energy: -220.436393 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: 0.810 (S_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: -727.871721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.871721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.192720 (E_RNA) where: Base-Base interactions energy: -515.753 where: short stacking energy: -205.029 Base-Backbone interact. energy: -1.321 local terms energy: -211.118225 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -52.500 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -707.869329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.869329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.441722 (E_RNA) where: Base-Base interactions energy: -493.855 where: short stacking energy: -197.910 Base-Backbone interact. energy: 0.572 local terms energy: -215.159027 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -54.710 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -677.438641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.438641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.380242 (E_RNA) where: Base-Base interactions energy: -480.142 where: short stacking energy: -184.976 Base-Backbone interact. energy: -0.383 local terms energy: -198.854422 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -666.819746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.819746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.766488 (E_RNA) where: Base-Base interactions energy: -483.700 where: short stacking energy: -197.356 Base-Backbone interact. energy: -2.116 local terms energy: -182.950097 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -637.055311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.055311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.225874 (E_RNA) where: Base-Base interactions energy: -459.395 where: short stacking energy: -178.191 Base-Backbone interact. energy: -1.563 local terms energy: -177.268168 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -647.575230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.575230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.906803 (E_RNA) where: Base-Base interactions energy: -463.740 where: short stacking energy: -190.554 Base-Backbone interact. energy: -0.644 local terms energy: -183.522689 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -44.784 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: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -583.960678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.960678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.953645 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.992 local terms energy: -159.561827 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.993 (S_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: 57 Temperature: 1.350000 Total energy: -567.548256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.178218 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.820 local terms energy: -143.310500 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -765.068110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.068110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.356541 (E_RNA) where: Base-Base interactions energy: -528.873 where: short stacking energy: -221.844 Base-Backbone interact. energy: -2.557 local terms energy: -233.926123 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -64.465 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -737.730511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.730511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.685675 (E_RNA) where: Base-Base interactions energy: -518.406 where: short stacking energy: -210.986 Base-Backbone interact. energy: -0.664 local terms energy: -219.615384 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -59.431 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -752.826051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.826051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.636214 (E_RNA) where: Base-Base interactions energy: -534.306 where: short stacking energy: -233.080 Base-Backbone interact. energy: 1.015 local terms energy: -220.344774 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -705.797481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.797481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.978761 (E_RNA) where: Base-Base interactions energy: -499.190 where: short stacking energy: -205.074 Base-Backbone interact. energy: -1.441 local terms energy: -205.347523 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -672.039021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.039021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.527689 (E_RNA) where: Base-Base interactions energy: -480.687 where: short stacking energy: -191.137 Base-Backbone interact. energy: 3.474 local terms energy: -195.314279 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.723 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -672.428611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.428611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.603155 (E_RNA) where: Base-Base interactions energy: -489.972 where: short stacking energy: -191.699 Base-Backbone interact. energy: -0.178 local terms energy: -182.452619 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.000 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: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -638.243468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.243468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.582558 (E_RNA) where: Base-Base interactions energy: -451.407 where: short stacking energy: -190.725 Base-Backbone interact. energy: 1.069 local terms energy: -188.245427 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -595.436792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517292 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -182.446 Base-Backbone interact. energy: -1.014 local terms energy: -158.906660 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 2.080 (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: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -564.935189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.935189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.104692 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.575 local terms energy: -174.169622 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -558.124735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.890504 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.483 local terms energy: -163.498049 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -779.166235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.166235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.448837 (E_RNA) where: Base-Base interactions energy: -550.757 where: short stacking energy: -226.417 Base-Backbone interact. energy: -2.609 local terms energy: -226.083104 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -62.216 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: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -748.878843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.878843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.768487 (E_RNA) where: Base-Base interactions energy: -519.874 where: short stacking energy: -224.329 Base-Backbone interact. energy: -0.281 local terms energy: -229.613116 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -65.005 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -725.205420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.205420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.732714 (E_RNA) where: Base-Base interactions energy: -517.440 where: short stacking energy: -223.585 Base-Backbone interact. energy: 0.669 local terms energy: -209.961270 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -54.755 Dist. restrs. and SS energy: 1.527 (S_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: 59 Temperature: 1.050000 Total energy: -717.031199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.031199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.245159 (E_RNA) where: Base-Base interactions energy: -498.586 where: short stacking energy: -209.677 Base-Backbone interact. energy: -2.033 local terms energy: -216.625835 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -57.712 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: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -686.533883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.533883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.654321 (E_RNA) where: Base-Base interactions energy: -491.065 where: short stacking energy: -203.403 Base-Backbone interact. energy: -0.796 local terms energy: -194.793612 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -51.568 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -650.020940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.020940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.287154 (E_RNA) where: Base-Base interactions energy: -463.650 where: short stacking energy: -190.511 Base-Backbone interact. energy: -0.535 local terms energy: -190.101921 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 4.266 (S_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: 59 Temperature: 1.200000 Total energy: -629.866316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.866316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.562064 (E_RNA) where: Base-Base interactions energy: -447.354 where: short stacking energy: -188.826 Base-Backbone interact. energy: 2.053 local terms energy: -186.261448 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -631.356932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.356932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.171537 (E_RNA) where: Base-Base interactions energy: -447.166 where: short stacking energy: -181.083 Base-Backbone interact. energy: -0.731 local terms energy: -184.274651 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -559.317769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.720951 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -143.926 Base-Backbone interact. energy: -2.176 local terms energy: -154.809633 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.403 (S_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: 59 Temperature: 1.350000 Total energy: -553.002834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.002834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.528647 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.124 local terms energy: -157.904540 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -782.504751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.504751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.350618 (E_RNA) where: Base-Base interactions energy: -554.568 where: short stacking energy: -234.597 Base-Backbone interact. energy: 0.526 local terms energy: -229.308414 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -758.858906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.858906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.629448 (E_RNA) where: Base-Base interactions energy: -534.127 where: short stacking energy: -230.619 Base-Backbone interact. energy: 0.992 local terms energy: -226.495116 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -61.255 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -727.521045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.521045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.695459 (E_RNA) where: Base-Base interactions energy: -506.224 where: short stacking energy: -195.022 Base-Backbone interact. energy: -1.101 local terms energy: -220.370044 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -54.450 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -742.204298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.204298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.234234 (E_RNA) where: Base-Base interactions energy: -528.186 where: short stacking energy: -219.525 Base-Backbone interact. energy: 0.438 local terms energy: -214.486238 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -56.592 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: 60 Temperature: 1.100000 Total energy: -696.877696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.877696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.708601 (E_RNA) where: Base-Base interactions energy: -492.251 where: short stacking energy: -207.962 Base-Backbone interact. energy: -0.508 local terms energy: -207.949721 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: 3.831 (S_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: 60 Temperature: 1.150000 Total energy: -657.104619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.104619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.791996 (E_RNA) where: Base-Base interactions energy: -460.004 where: short stacking energy: -186.136 Base-Backbone interact. energy: -1.340 local terms energy: -200.448388 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -658.941004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.941004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.420071 (E_RNA) where: Base-Base interactions energy: -447.642 where: short stacking energy: -200.123 Base-Backbone interact. energy: -1.058 local terms energy: -210.719196 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -635.574402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.574402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.018591 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -174.661 Base-Backbone interact. energy: -0.951 local terms energy: -198.917222 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.444 (S_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: 60 Temperature: 1.300000 Total energy: -557.120919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.120919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.662328 (E_RNA) where: Base-Base interactions energy: -394.210 where: short stacking energy: -151.691 Base-Backbone interact. energy: -1.229 local terms energy: -162.223308 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -571.585597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.848939 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.725 local terms energy: -173.896842 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -776.990137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.990137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.127454 (E_RNA) where: Base-Base interactions energy: -546.572 where: short stacking energy: -230.655 Base-Backbone interact. energy: -2.048 local terms energy: -228.507418 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -57.452 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: 61 Temperature: 0.950000 Total energy: -753.127056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.127056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.867745 (E_RNA) where: Base-Base interactions energy: -534.641 where: short stacking energy: -218.605 Base-Backbone interact. energy: -0.290 local terms energy: -218.937355 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -733.204172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.204172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.171350 (E_RNA) where: Base-Base interactions energy: -508.551 where: short stacking energy: -217.471 Base-Backbone interact. energy: -0.448 local terms energy: -225.172646 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -60.097 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -741.713802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.713802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.909945 (E_RNA) where: Base-Base interactions energy: -527.807 where: short stacking energy: -200.627 Base-Backbone interact. energy: -1.305 local terms energy: -212.797780 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -49.760 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -702.000504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.000504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.377103 (E_RNA) where: Base-Base interactions energy: -490.871 where: short stacking energy: -214.547 Base-Backbone interact. energy: -1.055 local terms energy: -213.451113 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -57.795 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -663.790392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.790392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.059364 (E_RNA) where: Base-Base interactions energy: -480.498 where: short stacking energy: -208.779 Base-Backbone interact. energy: 3.146 local terms energy: -186.707114 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -53.216 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -654.419504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.419504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.614096 (E_RNA) where: Base-Base interactions energy: -472.643 where: short stacking energy: -191.887 Base-Backbone interact. energy: -0.629 local terms energy: -181.342344 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -52.542 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: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -610.940142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.940142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.141675 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -182.039 Base-Backbone interact. energy: -2.210 local terms energy: -171.083827 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -42.170 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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -589.109391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465428 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -171.773 Base-Backbone interact. energy: -1.099 local terms energy: -149.943464 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -41.503 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: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -591.728196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.728196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159574 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -162.183 Base-Backbone interact. energy: 4.412 local terms energy: -160.126067 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -768.961454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.961454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.268733 (E_RNA) where: Base-Base interactions energy: -546.126 where: short stacking energy: -217.664 Base-Backbone interact. energy: 4.638 local terms energy: -227.780801 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -59.729 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: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -754.745819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.745819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.068109 (E_RNA) where: Base-Base interactions energy: -541.633 where: short stacking energy: -230.253 Base-Backbone interact. energy: -0.167 local terms energy: -213.267471 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -59.145 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: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -738.052603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.052603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.418730 (E_RNA) where: Base-Base interactions energy: -534.915 where: short stacking energy: -218.458 Base-Backbone interact. energy: -2.139 local terms energy: -201.364899 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -57.849 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -713.708664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.708664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.044091 (E_RNA) where: Base-Base interactions energy: -510.426 where: short stacking energy: -216.727 Base-Backbone interact. energy: -2.358 local terms energy: -201.259943 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -59.580 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: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -715.937798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.937798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.621867 (E_RNA) where: Base-Base interactions energy: -525.957 where: short stacking energy: -217.556 Base-Backbone interact. energy: -0.543 local terms energy: -192.121058 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -642.004658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.004658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.721204 (E_RNA) where: Base-Base interactions energy: -453.379 where: short stacking energy: -194.048 Base-Backbone interact. energy: -0.988 local terms energy: -188.354265 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.717 (S_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: 62 Temperature: 1.200000 Total energy: -671.664783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.664783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.131851 (E_RNA) where: Base-Base interactions energy: -475.529 where: short stacking energy: -186.244 Base-Backbone interact. energy: -0.552 local terms energy: -196.050484 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -54.568 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: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -606.024802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.024802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.736676 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -180.860 Base-Backbone interact. energy: 1.178 local terms energy: -174.511514 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 5.712 (S_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: 62 Temperature: 1.300000 Total energy: -599.175866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.175866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129003 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -165.188 Base-Backbone interact. energy: -1.181 local terms energy: -168.953459 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -572.228260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.213364 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -176.025 Base-Backbone interact. energy: -1.809 local terms energy: -166.430786 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -775.780377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.780377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.978521 (E_RNA) where: Base-Base interactions energy: -555.627 where: short stacking energy: -225.335 Base-Backbone interact. energy: 0.927 local terms energy: -221.279316 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -57.101 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -745.429997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.429997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.710890 (E_RNA) where: Base-Base interactions energy: -530.978 where: short stacking energy: -224.454 Base-Backbone interact. energy: -1.671 local terms energy: -213.062080 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -57.073 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -741.373484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.373484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.866075 (E_RNA) where: Base-Base interactions energy: -535.598 where: short stacking energy: -222.682 Base-Backbone interact. energy: 0.607 local terms energy: -206.875279 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -57.196 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: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -711.820701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.820701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.084974 (E_RNA) where: Base-Base interactions energy: -497.040 where: short stacking energy: -212.560 Base-Backbone interact. energy: 0.094 local terms energy: -215.138489 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -59.244 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: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -707.365653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.365653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.097528 (E_RNA) where: Base-Base interactions energy: -497.359 where: short stacking energy: -210.026 Base-Backbone interact. energy: -0.926 local terms energy: -209.812807 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -56.891 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -667.805739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.805739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.003312 (E_RNA) where: Base-Base interactions energy: -466.610 where: short stacking energy: -182.947 Base-Backbone interact. energy: -3.744 local terms energy: -197.649511 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -48.537 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: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -660.857972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.857972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.144956 (E_RNA) where: Base-Base interactions energy: -467.360 where: short stacking energy: -187.622 Base-Backbone interact. energy: 1.773 local terms energy: -195.558172 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -55.117 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: 63 Temperature: 1.250000 Total energy: -630.930981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.930981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.528032 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -181.651 Base-Backbone interact. energy: -0.043 local terms energy: -193.580050 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -581.687360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.687360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370731 (E_RNA) where: Base-Base interactions energy: -421.882 where: short stacking energy: -180.375 Base-Backbone interact. energy: -0.854 local terms energy: -159.634253 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -600.075115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.075115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.777112 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.951 local terms energy: -185.665016 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -779.230828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.230828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.783586 (E_RNA) where: Base-Base interactions energy: -557.706 where: short stacking energy: -224.116 Base-Backbone interact. energy: -0.868 local terms energy: -221.209585 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -60.996 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -757.618764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.618764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.188779 (E_RNA) where: Base-Base interactions energy: -536.522 where: short stacking energy: -220.944 Base-Backbone interact. energy: -1.821 local terms energy: -219.845909 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -58.035 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -714.697431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.340293 (E_RNA) where: Base-Base interactions energy: -503.159 where: short stacking energy: -228.086 Base-Backbone interact. energy: -0.760 local terms energy: -211.421074 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -720.992431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.992431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.214183 (E_RNA) where: Base-Base interactions energy: -500.791 where: short stacking energy: -215.551 Base-Backbone interact. energy: -2.035 local terms energy: -218.388366 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -61.249 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: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -690.359311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.359311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.994295 (E_RNA) where: Base-Base interactions energy: -492.217 where: short stacking energy: -208.098 Base-Backbone interact. energy: 0.749 local terms energy: -199.526273 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -665.515198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.515198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.808771 (E_RNA) where: Base-Base interactions energy: -470.475 where: short stacking energy: -195.008 Base-Backbone interact. energy: -2.098 local terms energy: -194.236060 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -670.432977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.432977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.907799 (E_RNA) where: Base-Base interactions energy: -480.400 where: short stacking energy: -196.622 Base-Backbone interact. energy: -0.336 local terms energy: -190.172309 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.480 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -631.237028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.237028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.627123 (E_RNA) where: Base-Base interactions energy: -444.224 where: short stacking energy: -208.675 Base-Backbone interact. energy: -0.660 local terms energy: -186.743458 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.680 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: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -591.090732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.090732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.515584 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.127 local terms energy: -176.740370 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -552.482924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.482924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.848483 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.942 local terms energy: -176.064222 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -775.212789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.212789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.489308 (E_RNA) where: Base-Base interactions energy: -562.541 where: short stacking energy: -228.638 Base-Backbone interact. energy: 0.248 local terms energy: -213.196004 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -61.649 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: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -763.665438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.665438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.018765 (E_RNA) where: Base-Base interactions energy: -530.591 where: short stacking energy: -235.064 Base-Backbone interact. energy: -2.172 local terms energy: -231.255822 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -66.932 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -722.931520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.931520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.291963 (E_RNA) where: Base-Base interactions energy: -527.369 where: short stacking energy: -202.699 Base-Backbone interact. energy: -1.379 local terms energy: -194.543950 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -51.226 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -718.486175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.486175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.787516 (E_RNA) where: Base-Base interactions energy: -497.555 where: short stacking energy: -202.744 Base-Backbone interact. energy: 0.030 local terms energy: -221.261870 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -55.635 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: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -671.253800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.253800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.847680 (E_RNA) where: Base-Base interactions energy: -478.793 where: short stacking energy: -194.152 Base-Backbone interact. energy: -0.645 local terms energy: -192.409563 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -658.696665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.696665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.560369 (E_RNA) where: Base-Base interactions energy: -459.552 where: short stacking energy: -193.944 Base-Backbone interact. energy: -1.365 local terms energy: -198.643508 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -664.714400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.714400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.100734 (E_RNA) where: Base-Base interactions energy: -471.315 where: short stacking energy: -191.640 Base-Backbone interact. energy: -1.958 local terms energy: -192.827744 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -627.364511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.364511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.815389 (E_RNA) where: Base-Base interactions energy: -450.805 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.301 local terms energy: -176.709611 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -604.596058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.596058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172523 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -174.812 Base-Backbone interact. energy: -0.393 local terms energy: -166.966738 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -580.749003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.749003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260727 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -186.629 Base-Backbone interact. energy: -0.813 local terms energy: -177.404572 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. 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: -779.129240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.129240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.342746 (E_RNA) where: Base-Base interactions energy: -560.340 where: short stacking energy: -219.830 Base-Backbone interact. energy: -1.306 local terms energy: -217.696514 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -61.175 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -744.619782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.619782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.066142 (E_RNA) where: Base-Base interactions energy: -523.320 where: short stacking energy: -217.098 Base-Backbone interact. energy: -2.162 local terms energy: -219.584214 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -61.584 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -723.360676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.360676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.700904 (E_RNA) where: Base-Base interactions energy: -507.665 where: short stacking energy: -210.606 Base-Backbone interact. energy: 0.533 local terms energy: -216.569191 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -58.698 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -716.317222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.317222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.500422 (E_RNA) where: Base-Base interactions energy: -514.653 where: short stacking energy: -206.600 Base-Backbone interact. energy: 0.397 local terms energy: -202.244190 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -55.931 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: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -688.725418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.725418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.165460 (E_RNA) where: Base-Base interactions energy: -485.867 where: short stacking energy: -217.380 Base-Backbone interact. energy: -0.583 local terms energy: -203.715238 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -682.704620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.704620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.538300 (E_RNA) where: Base-Base interactions energy: -478.828 where: short stacking energy: -199.453 Base-Backbone interact. energy: -0.059 local terms energy: -204.651334 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -669.049952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.049952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.606808 (E_RNA) where: Base-Base interactions energy: -477.204 where: short stacking energy: -176.388 Base-Backbone interact. energy: -1.817 local terms energy: -190.586021 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.557 (S_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: 66 Temperature: 1.250000 Total energy: -642.629989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.629989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.358776 (E_RNA) where: Base-Base interactions energy: -456.126 where: short stacking energy: -176.732 Base-Backbone interact. energy: -1.936 local terms energy: -185.296209 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -44.973 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: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -605.719579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.719579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172688 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.947 local terms energy: -165.707063 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.453 (S_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: 66 Temperature: 1.350000 Total energy: -568.406556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.406556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.928413 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.440 local terms energy: -171.370132 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -785.334968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.334968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.534150 (E_RNA) where: Base-Base interactions energy: -553.133 where: short stacking energy: -217.262 Base-Backbone interact. energy: -1.755 local terms energy: -230.646017 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -62.161 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: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -733.271448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.271448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.464740 (E_RNA) where: Base-Base interactions energy: -511.578 where: short stacking energy: -223.588 Base-Backbone interact. energy: -2.499 local terms energy: -219.387835 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -64.591 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -720.351080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.351080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.582522 (E_RNA) where: Base-Base interactions energy: -501.501 where: short stacking energy: -217.753 Base-Backbone interact. energy: -0.837 local terms energy: -218.244475 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -53.425 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -694.871860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.871860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.124253 (E_RNA) where: Base-Base interactions energy: -488.371 where: short stacking energy: -194.125 Base-Backbone interact. energy: -0.853 local terms energy: -205.900200 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -47.756 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: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -694.815849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.815849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.541813 (E_RNA) where: Base-Base interactions energy: -485.429 where: short stacking energy: -206.454 Base-Backbone interact. energy: -1.029 local terms energy: -210.083776 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -669.154563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.154563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.461904 (E_RNA) where: Base-Base interactions energy: -456.702 where: short stacking energy: -202.354 Base-Backbone interact. energy: -0.447 local terms energy: -213.312990 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -664.078949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.310308 (E_RNA) where: Base-Base interactions energy: -481.388 where: short stacking energy: -201.210 Base-Backbone interact. energy: 2.016 local terms energy: -185.938610 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -662.677638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.677638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.331606 (E_RNA) where: Base-Base interactions energy: -465.770 where: short stacking energy: -193.119 Base-Backbone interact. energy: -1.025 local terms energy: -197.536739 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -645.371679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.371679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.638891 (E_RNA) where: Base-Base interactions energy: -455.386 where: short stacking energy: -183.874 Base-Backbone interact. energy: -1.688 local terms energy: -189.565130 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 1.267 (S_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: 67 Temperature: 1.350000 Total energy: -611.846189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.846189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020569 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -172.680 Base-Backbone interact. energy: -1.238 local terms energy: -176.281463 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -767.183046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.183046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.474984 (E_RNA) where: Base-Base interactions energy: -548.591 where: short stacking energy: -215.851 Base-Backbone interact. energy: -1.384 local terms energy: -217.499940 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -59.359 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: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -756.308728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.308728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.843826 (E_RNA) where: Base-Base interactions energy: -528.878 where: short stacking energy: -229.267 Base-Backbone interact. energy: 1.004 local terms energy: -228.969404 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -68.254 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -717.833209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.833209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.103912 (E_RNA) where: Base-Base interactions energy: -503.484 where: short stacking energy: -214.120 Base-Backbone interact. energy: -0.142 local terms energy: -214.478234 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -58.899 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -696.886797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.886797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.338650 (E_RNA) where: Base-Base interactions energy: -496.485 where: short stacking energy: -195.010 Base-Backbone interact. energy: -2.041 local terms energy: -198.812609 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -43.880 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: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -689.268663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.268663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.517798 (E_RNA) where: Base-Base interactions energy: -481.496 where: short stacking energy: -209.180 Base-Backbone interact. energy: -1.078 local terms energy: -206.943315 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -56.505 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: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -669.141374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.141374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.630735 (E_RNA) where: Base-Base interactions energy: -471.398 where: short stacking energy: -196.392 Base-Backbone interact. energy: -0.260 local terms energy: -197.972892 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -46.966 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -645.490471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.490471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.483295 (E_RNA) where: Base-Base interactions energy: -459.978 where: short stacking energy: -175.338 Base-Backbone interact. energy: -0.858 local terms energy: -185.646696 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -639.984931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.984931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.981898 (E_RNA) where: Base-Base interactions energy: -457.309 where: short stacking energy: -185.136 Base-Backbone interact. energy: 0.840 local terms energy: -186.512959 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 2.997 (S_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: 68 Temperature: 1.300000 Total energy: -630.359226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.359226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.630098 (E_RNA) where: Base-Base interactions energy: -456.279 where: short stacking energy: -179.143 Base-Backbone interact. energy: -0.402 local terms energy: -173.948633 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -47.577 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: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -603.855849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109041 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.697 local terms energy: -168.284754 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -781.876512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.876512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.468235 (E_RNA) where: Base-Base interactions energy: -560.463 where: short stacking energy: -228.444 Base-Backbone interact. energy: -1.213 local terms energy: -220.792231 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -751.817616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.817616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.346874 (E_RNA) where: Base-Base interactions energy: -530.185 where: short stacking energy: -238.530 Base-Backbone interact. energy: 1.959 local terms energy: -224.120712 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -67.122 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -745.598003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.598003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.700331 (E_RNA) where: Base-Base interactions energy: -530.936 where: short stacking energy: -226.351 Base-Backbone interact. energy: -0.409 local terms energy: -214.356184 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -64.091 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: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -696.459812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.459812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.603705 (E_RNA) where: Base-Base interactions energy: -485.763 where: short stacking energy: -205.001 Base-Backbone interact. energy: -1.513 local terms energy: -209.328039 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -53.619 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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -684.637393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.637393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.906988 (E_RNA) where: Base-Base interactions energy: -475.395 where: short stacking energy: -183.963 Base-Backbone interact. energy: -0.848 local terms energy: -208.663990 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -51.755 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: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -655.658076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.658076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.889382 (E_RNA) where: Base-Base interactions energy: -458.712 where: short stacking energy: -191.945 Base-Backbone interact. energy: -0.312 local terms energy: -196.865284 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -43.832 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -652.486871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.486871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.746924 (E_RNA) where: Base-Base interactions energy: -456.669 where: short stacking energy: -184.714 Base-Backbone interact. energy: -1.565 local terms energy: -195.513034 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -640.804577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.804577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.762909 (E_RNA) where: Base-Base interactions energy: -456.820 where: short stacking energy: -190.619 Base-Backbone interact. energy: -0.420 local terms energy: -185.522345 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -623.771776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.771776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.920989 (E_RNA) where: Base-Base interactions energy: -448.396 where: short stacking energy: -190.270 Base-Backbone interact. energy: -1.475 local terms energy: -174.049782 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -45.348 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -579.194309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.194309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.083260 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -171.995 Base-Backbone interact. energy: 1.562 local terms energy: -168.060084 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -787.296968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.296968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.552496 (E_RNA) where: Base-Base interactions energy: -567.880 where: short stacking energy: -230.268 Base-Backbone interact. energy: -0.545 local terms energy: -219.128074 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -60.059 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -751.071354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.071354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.273445 (E_RNA) where: Base-Base interactions energy: -537.128 where: short stacking energy: -221.069 Base-Backbone interact. energy: -0.589 local terms energy: -213.556036 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -61.670 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: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -725.557170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.557170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.743053 (E_RNA) where: Base-Base interactions energy: -510.649 where: short stacking energy: -219.533 Base-Backbone interact. energy: 0.207 local terms energy: -215.301245 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -61.337 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -724.828446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.828446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.183531 (E_RNA) where: Base-Base interactions energy: -503.694 where: short stacking energy: -221.684 Base-Backbone interact. energy: 1.985 local terms energy: -223.474220 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -61.154 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -680.395452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.395452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.676598 (E_RNA) where: Base-Base interactions energy: -495.488 where: short stacking energy: -202.363 Base-Backbone interact. energy: -0.165 local terms energy: -185.024018 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -52.336 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -670.352216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.352216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.718179 (E_RNA) where: Base-Base interactions energy: -473.809 where: short stacking energy: -203.139 Base-Backbone interact. energy: -0.180 local terms energy: -196.729163 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -54.818 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -678.337557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.337557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.164652 (E_RNA) where: Base-Base interactions energy: -490.089 where: short stacking energy: -208.869 Base-Backbone interact. energy: -0.401 local terms energy: -190.674287 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -620.017019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.017019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.692015 (E_RNA) where: Base-Base interactions energy: -442.837 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.087 local terms energy: -177.768091 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.675 (S_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: 70 Temperature: 1.300000 Total energy: -607.047755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.047755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.758981 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -177.242 Base-Backbone interact. energy: -1.514 local terms energy: -166.895070 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -560.551738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.948407 (E_RNA) where: Base-Base interactions energy: -392.573 where: short stacking energy: -164.340 Base-Backbone interact. energy: -1.155 local terms energy: -170.219936 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -778.891022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.891022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.095685 (E_RNA) where: Base-Base interactions energy: -558.028 where: short stacking energy: -231.250 Base-Backbone interact. energy: 0.415 local terms energy: -221.482956 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -63.189 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: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -766.654541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.654541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.862736 (E_RNA) where: Base-Base interactions energy: -537.630 where: short stacking energy: -225.904 Base-Backbone interact. energy: -1.661 local terms energy: -227.572026 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -62.694 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -718.182481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.182481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.417689 (E_RNA) where: Base-Base interactions energy: -503.290 where: short stacking energy: -208.775 Base-Backbone interact. energy: -1.571 local terms energy: -213.556803 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -58.482 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: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -731.145500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.145500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.482592 (E_RNA) where: Base-Base interactions energy: -506.087 where: short stacking energy: -224.839 Base-Backbone interact. energy: 2.702 local terms energy: -228.097858 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -66.164 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -703.610881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.112533 (E_RNA) where: Base-Base interactions energy: -492.639 where: short stacking energy: -212.576 Base-Backbone interact. energy: -1.314 local terms energy: -210.159864 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -650.120228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.120228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.319801 (E_RNA) where: Base-Base interactions energy: -449.172 where: short stacking energy: -188.319 Base-Backbone interact. energy: -0.382 local terms energy: -200.766517 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -41.655 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: 71 Temperature: 1.200000 Total energy: -674.414193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.414193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.703235 (E_RNA) where: Base-Base interactions energy: -473.747 where: short stacking energy: -203.727 Base-Backbone interact. energy: -1.190 local terms energy: -200.765687 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -613.135920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.135920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.444233 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -177.715 Base-Backbone interact. energy: 0.136 local terms energy: -188.800227 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -591.965066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.433642 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.725 local terms energy: -156.782751 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -567.142821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695078 (E_RNA) where: Base-Base interactions energy: -393.659 where: short stacking energy: -161.824 Base-Backbone interact. energy: 1.131 local terms energy: -175.167789 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -779.453393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.453393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.453393 (E_RNA) where: Base-Base interactions energy: -553.134 where: short stacking energy: -233.987 Base-Backbone interact. energy: 0.782 local terms energy: -227.101817 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -61.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -758.202963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.202963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.345707 (E_RNA) where: Base-Base interactions energy: -541.325 where: short stacking energy: -227.608 Base-Backbone interact. energy: -1.414 local terms energy: -215.606696 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -60.762 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: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -735.688564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.688564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.942389 (E_RNA) where: Base-Base interactions energy: -513.315 where: short stacking energy: -246.788 Base-Backbone interact. energy: -0.909 local terms energy: -221.718102 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -64.916 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -699.380643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.380643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.149772 (E_RNA) where: Base-Base interactions energy: -493.339 where: short stacking energy: -202.435 Base-Backbone interact. energy: -0.905 local terms energy: -205.905747 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -663.125164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.125164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.542937 (E_RNA) where: Base-Base interactions energy: -459.649 where: short stacking energy: -199.385 Base-Backbone interact. energy: -1.183 local terms energy: -202.710221 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -50.378 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -674.144866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.144866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.381613 (E_RNA) where: Base-Base interactions energy: -467.689 where: short stacking energy: -205.046 Base-Backbone interact. energy: -1.148 local terms energy: -205.544513 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -62.459 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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -637.679313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.679313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.852395 (E_RNA) where: Base-Base interactions energy: -455.193 where: short stacking energy: -194.654 Base-Backbone interact. energy: -0.860 local terms energy: -182.799034 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -635.461009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.461009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.468227 (E_RNA) where: Base-Base interactions energy: -451.333 where: short stacking energy: -186.993 Base-Backbone interact. energy: -0.461 local terms energy: -184.674945 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 1.007 (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: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -616.155101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.155101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.324800 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -189.776 Base-Backbone interact. energy: -1.449 local terms energy: -178.167366 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -52.199 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: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -588.942682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.942682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.251068 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -165.864 Base-Backbone interact. energy: -1.750 local terms energy: -178.039912 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -770.106672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.106672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.361552 (E_RNA) where: Base-Base interactions energy: -539.543 where: short stacking energy: -223.218 Base-Backbone interact. energy: -0.783 local terms energy: -230.036219 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -60.472 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -752.714284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.714284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.138751 (E_RNA) where: Base-Base interactions energy: -531.357 where: short stacking energy: -215.682 Base-Backbone interact. energy: -2.768 local terms energy: -219.013826 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -734.653220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.653220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.098386 (E_RNA) where: Base-Base interactions energy: -496.941 where: short stacking energy: -232.544 Base-Backbone interact. energy: -1.932 local terms energy: -236.225109 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -65.195 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: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -705.028044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.028044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.637580 (E_RNA) where: Base-Base interactions energy: -494.679 where: short stacking energy: -200.949 Base-Backbone interact. energy: -1.638 local terms energy: -209.320198 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -679.480618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.480618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.636759 (E_RNA) where: Base-Base interactions energy: -478.145 where: short stacking energy: -195.072 Base-Backbone interact. energy: -0.458 local terms energy: -201.033712 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -49.750 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -693.720995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.720995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.089385 (E_RNA) where: Base-Base interactions energy: -488.918 where: short stacking energy: -204.581 Base-Backbone interact. energy: -0.382 local terms energy: -204.788731 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -643.568916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.568916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.011855 (E_RNA) where: Base-Base interactions energy: -454.905 where: short stacking energy: -206.315 Base-Backbone interact. energy: -0.617 local terms energy: -188.490318 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -627.328831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.328831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.105903 (E_RNA) where: Base-Base interactions energy: -450.972 where: short stacking energy: -188.557 Base-Backbone interact. energy: -1.094 local terms energy: -176.039847 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -613.778476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.778476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.239903 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -175.258 Base-Backbone interact. energy: -1.288 local terms energy: -179.282207 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -558.540390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.540390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.466116 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -170.587 Base-Backbone interact. energy: -3.264 local terms energy: -152.209749 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. 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: -786.704032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.704032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.214362 (E_RNA) where: Base-Base interactions energy: -550.641 where: short stacking energy: -232.908 Base-Backbone interact. energy: -1.198 local terms energy: -235.375058 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -61.607 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -756.341840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.341840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.394306 (E_RNA) where: Base-Base interactions energy: -548.371 where: short stacking energy: -216.458 Base-Backbone interact. energy: -1.702 local terms energy: -206.321493 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -56.767 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -719.970872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.970872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.180292 (E_RNA) where: Base-Base interactions energy: -500.408 where: short stacking energy: -224.009 Base-Backbone interact. energy: -2.098 local terms energy: -217.674131 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -59.104 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: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -715.863980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.863980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.201459 (E_RNA) where: Base-Base interactions energy: -490.154 where: short stacking energy: -200.038 Base-Backbone interact. energy: -1.158 local terms energy: -224.889255 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -62.771 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: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -686.723115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.723115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.006007 (E_RNA) where: Base-Base interactions energy: -486.766 where: short stacking energy: -210.813 Base-Backbone interact. energy: 1.581 local terms energy: -201.821080 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -53.921 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -662.453064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.453064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.772584 (E_RNA) where: Base-Base interactions energy: -470.695 where: short stacking energy: -202.603 Base-Backbone interact. energy: -0.334 local terms energy: -191.743876 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -55.419 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -682.680717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.680717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.928144 (E_RNA) where: Base-Base interactions energy: -488.629 where: short stacking energy: -200.723 Base-Backbone interact. energy: -0.194 local terms energy: -194.105036 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -57.741 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -624.624245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.624245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.021167 (E_RNA) where: Base-Base interactions energy: -444.372 where: short stacking energy: -176.441 Base-Backbone interact. energy: -2.060 local terms energy: -179.589024 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -624.462692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.462692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.063676 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -178.814 Base-Backbone interact. energy: -2.401 local terms energy: -200.315729 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -47.479 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: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -580.818284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.818284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.730397 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -164.375 Base-Backbone interact. energy: 0.137 local terms energy: -162.956997 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.912 (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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -772.481427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.481427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.578422 (E_RNA) where: Base-Base interactions energy: -544.774 where: short stacking energy: -224.665 Base-Backbone interact. energy: -0.930 local terms energy: -226.873948 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -61.614 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -773.576858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.576858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.867024 (E_RNA) where: Base-Base interactions energy: -556.194 where: short stacking energy: -218.423 Base-Backbone interact. energy: 2.526 local terms energy: -220.198612 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -59.292 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -729.422468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.422468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.743998 (E_RNA) where: Base-Base interactions energy: -510.724 where: short stacking energy: -222.501 Base-Backbone interact. energy: 0.270 local terms energy: -219.290355 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -56.662 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: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -713.869419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.869419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.017018 (E_RNA) where: Base-Base interactions energy: -500.714 where: short stacking energy: -224.734 Base-Backbone interact. energy: -1.867 local terms energy: -211.435351 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -61.320 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -661.057195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.057195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.352195 (E_RNA) where: Base-Base interactions energy: -464.322 where: short stacking energy: -187.930 Base-Backbone interact. energy: -3.755 local terms energy: -193.275201 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -43.900 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -659.022704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.022704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.183233 (E_RNA) where: Base-Base interactions energy: -453.773 where: short stacking energy: -177.917 Base-Backbone interact. energy: -0.197 local terms energy: -206.213783 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -55.788 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -687.951474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.951474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.411654 (E_RNA) where: Base-Base interactions energy: -496.197 where: short stacking energy: -218.112 Base-Backbone interact. energy: -1.719 local terms energy: -190.496155 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -59.365 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: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -618.230753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.230753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.813814 (E_RNA) where: Base-Base interactions energy: -446.215 where: short stacking energy: -184.585 Base-Backbone interact. energy: 1.598 local terms energy: -174.197376 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -614.810072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.810072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.661753 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -187.059 Base-Backbone interact. energy: -1.571 local terms energy: -195.000581 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -579.893487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.893487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.268632 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.703 local terms energy: -175.166843 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -46.371 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: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -774.355356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.355356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.948423 (E_RNA) where: Base-Base interactions energy: -548.741 where: short stacking energy: -227.069 Base-Backbone interact. energy: -2.373 local terms energy: -223.833849 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -755.158334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.158334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.585465 (E_RNA) where: Base-Base interactions energy: -533.662 where: short stacking energy: -224.639 Base-Backbone interact. energy: -2.665 local terms energy: -219.258705 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -56.243 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: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -735.851354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.851354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.345861 (E_RNA) where: Base-Base interactions energy: -514.420 where: short stacking energy: -222.233 Base-Backbone interact. energy: -0.521 local terms energy: -221.404925 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -735.869386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.869386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.236626 (E_RNA) where: Base-Base interactions energy: -533.848 where: short stacking energy: -217.341 Base-Backbone interact. energy: -0.378 local terms energy: -202.010931 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -58.194 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: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -659.061084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.061084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.571012 (E_RNA) where: Base-Base interactions energy: -462.508 where: short stacking energy: -201.809 Base-Backbone interact. energy: -2.293 local terms energy: -194.770240 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -51.148 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: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -650.969903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.969903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.568341 (E_RNA) where: Base-Base interactions energy: -466.702 where: short stacking energy: -173.149 Base-Backbone interact. energy: -1.255 local terms energy: -183.610984 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. 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: -678.481624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.481624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.912698 (E_RNA) where: Base-Base interactions energy: -492.926 where: short stacking energy: -211.881 Base-Backbone interact. energy: -1.767 local terms energy: -184.219087 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -55.969 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -629.559256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.559256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.671140 (E_RNA) where: Base-Base interactions energy: -439.137 where: short stacking energy: -179.240 Base-Backbone interact. energy: -1.036 local terms energy: -189.498761 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.194 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: 76 Temperature: 1.300000 Total energy: -614.108531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.108531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.477332 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -179.304 Base-Backbone interact. energy: -1.235 local terms energy: -179.400901 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -42.517 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: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -587.868151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.868151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129342 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -161.908 Base-Backbone interact. energy: -1.125 local terms energy: -183.590067 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 1.261 (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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -755.682931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.682931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.014938 (E_RNA) where: Base-Base interactions energy: -540.317 where: short stacking energy: -222.917 Base-Backbone interact. energy: 1.038 local terms energy: -216.736331 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -58.012 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -749.016557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.016557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.245373 (E_RNA) where: Base-Base interactions energy: -524.830 where: short stacking energy: -214.525 Base-Backbone interact. energy: -2.271 local terms energy: -222.143998 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -53.782 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: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -735.216540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.216540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.250713 (E_RNA) where: Base-Base interactions energy: -525.610 where: short stacking energy: -203.321 Base-Backbone interact. energy: -1.495 local terms energy: -208.145544 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -60.440 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -718.379431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.379431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.662451 (E_RNA) where: Base-Base interactions energy: -500.761 where: short stacking energy: -199.329 Base-Backbone interact. energy: -1.135 local terms energy: -216.766486 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -52.413 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: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -681.293251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.293251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.392308 (E_RNA) where: Base-Base interactions energy: -492.557 where: short stacking energy: -209.569 Base-Backbone interact. energy: 1.446 local terms energy: -192.281414 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -678.124840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.124840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.509528 (E_RNA) where: Base-Base interactions energy: -461.477 where: short stacking energy: -196.876 Base-Backbone interact. energy: -1.482 local terms energy: -215.550852 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -53.336 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: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -646.404454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.404454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.547793 (E_RNA) where: Base-Base interactions energy: -458.373 where: short stacking energy: -179.482 Base-Backbone interact. energy: -0.671 local terms energy: -187.503915 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -40.390 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: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -645.322173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.322173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.176241 (E_RNA) where: Base-Base interactions energy: -456.486 where: short stacking energy: -191.984 Base-Backbone interact. energy: -0.259 local terms energy: -191.430744 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -618.502828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.502828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.343168 (E_RNA) where: Base-Base interactions energy: -450.383 where: short stacking energy: -193.420 Base-Backbone interact. energy: -0.725 local terms energy: -168.235244 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -572.345358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.345358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.607574 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.483 local terms energy: -164.321536 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -776.582479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.582479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.973345 (E_RNA) where: Base-Base interactions energy: -551.143 where: short stacking energy: -238.355 Base-Backbone interact. energy: -1.051 local terms energy: -224.778718 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -66.706 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -757.728132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.728132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.038506 (E_RNA) where: Base-Base interactions energy: -536.735 where: short stacking energy: -222.634 Base-Backbone interact. energy: -2.086 local terms energy: -219.218069 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -58.657 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -719.148926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.148926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.387309 (E_RNA) where: Base-Base interactions energy: -507.976 where: short stacking energy: -209.588 Base-Backbone interact. energy: -0.600 local terms energy: -210.810652 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -54.401 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: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -712.592564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.592564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.251092 (E_RNA) where: Base-Base interactions energy: -509.597 where: short stacking energy: -205.124 Base-Backbone interact. energy: -0.907 local terms energy: -202.747021 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -54.005 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -701.426991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.426991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.004891 (E_RNA) where: Base-Base interactions energy: -493.981 where: short stacking energy: -210.338 Base-Backbone interact. energy: -0.659 local terms energy: -208.364845 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -59.880 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -648.390796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.390796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.876815 (E_RNA) where: Base-Base interactions energy: -456.651 where: short stacking energy: -194.708 Base-Backbone interact. energy: 3.481 local terms energy: -195.706537 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.486 (S_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: 78 Temperature: 1.200000 Total energy: -647.213427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.213427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.276551 (E_RNA) where: Base-Base interactions energy: -454.582 where: short stacking energy: -184.136 Base-Backbone interact. energy: -1.454 local terms energy: -192.240759 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -616.842878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.842878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.372238 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -185.111 Base-Backbone interact. energy: -0.240 local terms energy: -181.874478 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -609.097964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.097964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.958109 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -184.316 Base-Backbone interact. energy: 0.381 local terms energy: -178.265406 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -581.412676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524881 (E_RNA) where: Base-Base interactions energy: -410.809 where: short stacking energy: -173.518 Base-Backbone interact. energy: -1.103 local terms energy: -170.612484 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -776.662246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.662246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.864569 (E_RNA) where: Base-Base interactions energy: -544.618 where: short stacking energy: -225.982 Base-Backbone interact. energy: -0.545 local terms energy: -231.701570 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -62.149 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: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -740.955567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.955567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.194701 (E_RNA) where: Base-Base interactions energy: -540.802 where: short stacking energy: -227.826 Base-Backbone interact. energy: -0.786 local terms energy: -199.606389 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -727.294462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.294462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.742235 (E_RNA) where: Base-Base interactions energy: -513.563 where: short stacking energy: -204.314 Base-Backbone interact. energy: -0.658 local terms energy: -213.521666 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -706.843163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.843163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.880570 (E_RNA) where: Base-Base interactions energy: -512.659 where: short stacking energy: -199.515 Base-Backbone interact. energy: -0.369 local terms energy: -194.852342 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -56.376 Dist. restrs. and SS energy: 1.037 (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: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -690.438015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.438015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.914453 (E_RNA) where: Base-Base interactions energy: -484.637 where: short stacking energy: -189.966 Base-Backbone interact. energy: -1.888 local terms energy: -205.388958 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -629.396363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.396363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.817106 (E_RNA) where: Base-Base interactions energy: -453.507 where: short stacking energy: -180.480 Base-Backbone interact. energy: 2.441 local terms energy: -178.751305 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -44.693 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: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -644.707904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.707904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.265618 (E_RNA) where: Base-Base interactions energy: -447.025 where: short stacking energy: -184.445 Base-Backbone interact. energy: -1.768 local terms energy: -196.472327 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -618.313817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.313817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.251539 (E_RNA) where: Base-Base interactions energy: -458.804 where: short stacking energy: -188.417 Base-Backbone interact. energy: 0.770 local terms energy: -161.217608 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -582.271267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.719314 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -164.578 Base-Backbone interact. energy: -1.136 local terms energy: -185.727983 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -561.908994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.908994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175362 (E_RNA) where: Base-Base interactions energy: -401.101 where: short stacking energy: -169.849 Base-Backbone interact. energy: 0.204 local terms energy: -162.278261 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -772.918730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.918730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.122924 (E_RNA) where: Base-Base interactions energy: -546.817 where: short stacking energy: -231.499 Base-Backbone interact. energy: -1.160 local terms energy: -225.145084 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -61.988 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: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -728.759947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.759947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.276615 (E_RNA) where: Base-Base interactions energy: -515.008 where: short stacking energy: -209.417 Base-Backbone interact. energy: -1.130 local terms energy: -213.138649 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -723.620239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.620239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.873284 (E_RNA) where: Base-Base interactions energy: -514.561 where: short stacking energy: -212.774 Base-Backbone interact. energy: -0.533 local terms energy: -208.778800 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -57.526 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -700.926921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.926921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.250182 (E_RNA) where: Base-Base interactions energy: -506.142 where: short stacking energy: -201.329 Base-Backbone interact. energy: -2.400 local terms energy: -193.707734 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -707.097882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.097882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.984274 (E_RNA) where: Base-Base interactions energy: -509.418 where: short stacking energy: -216.167 Base-Backbone interact. energy: -1.210 local terms energy: -198.356118 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -56.434 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -685.076756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.076756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.726308 (E_RNA) where: Base-Base interactions energy: -474.059 where: short stacking energy: -190.523 Base-Backbone interact. energy: -1.289 local terms energy: -210.378442 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -647.073899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.073899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.570292 (E_RNA) where: Base-Base interactions energy: -463.005 where: short stacking energy: -185.342 Base-Backbone interact. energy: -1.789 local terms energy: -182.776316 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -646.929731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.929731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.314710 (E_RNA) where: Base-Base interactions energy: -450.617 where: short stacking energy: -183.803 Base-Backbone interact. energy: -0.420 local terms energy: -196.277170 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -46.629 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -588.955798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.039783 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -175.875 Base-Backbone interact. energy: -0.450 local terms energy: -159.243585 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 1.084 (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: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -574.175804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.237235 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.639 local terms energy: -153.495260 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -794.693279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.693279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.936743 (E_RNA) where: Base-Base interactions energy: -561.864 where: short stacking energy: -243.282 Base-Backbone interact. energy: -2.798 local terms energy: -230.275615 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -66.331 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: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -744.753424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.753424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.806936 (E_RNA) where: Base-Base interactions energy: -525.737 where: short stacking energy: -219.420 Base-Backbone interact. energy: -1.060 local terms energy: -218.009680 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -52.573 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: 81 Temperature: 1.000000 Total energy: -717.828886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.828886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.176821 (E_RNA) where: Base-Base interactions energy: -503.174 where: short stacking energy: -210.250 Base-Backbone interact. energy: -0.590 local terms energy: -214.413141 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -57.433 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: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -725.135297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.135297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.527685 (E_RNA) where: Base-Base interactions energy: -527.704 where: short stacking energy: -216.177 Base-Backbone interact. energy: -1.887 local terms energy: -195.936664 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -56.465 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -710.898899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.898899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.779732 (E_RNA) where: Base-Base interactions energy: -507.877 where: short stacking energy: -207.087 Base-Backbone interact. energy: -1.610 local terms energy: -203.293534 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -685.516879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.516879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.885352 (E_RNA) where: Base-Base interactions energy: -483.936 where: short stacking energy: -212.468 Base-Backbone interact. energy: -0.347 local terms energy: -201.602606 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -654.382233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.382233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.621167 (E_RNA) where: Base-Base interactions energy: -447.863 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.525 local terms energy: -206.232551 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -53.440 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -598.842655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463362 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.180 local terms energy: -166.463961 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -602.735873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.735873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.216120 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.081 local terms energy: -185.343567 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -45.942 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: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -592.929999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.502187 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -158.773 Base-Backbone interact. energy: 1.248 local terms energy: -173.760983 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -40.965 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: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -761.436008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.436008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.931528 (E_RNA) where: Base-Base interactions energy: -532.879 where: short stacking energy: -216.421 Base-Backbone interact. energy: -1.666 local terms energy: -227.386368 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -771.601476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.601476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.845438 (E_RNA) where: Base-Base interactions energy: -545.499 where: short stacking energy: -222.177 Base-Backbone interact. energy: -0.184 local terms energy: -226.162551 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -64.603 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -706.343125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.343125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.227937 (E_RNA) where: Base-Base interactions energy: -496.157 where: short stacking energy: -216.622 Base-Backbone interact. energy: -0.845 local terms energy: -210.225474 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.885 (S_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: 82 Temperature: 1.050000 Total energy: -715.346895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.346895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.725490 (E_RNA) where: Base-Base interactions energy: -502.860 where: short stacking energy: -206.283 Base-Backbone interact. energy: 0.767 local terms energy: -213.633229 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -52.549 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -676.339636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.339636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.098391 (E_RNA) where: Base-Base interactions energy: -475.529 where: short stacking energy: -196.165 Base-Backbone interact. energy: -1.391 local terms energy: -200.178422 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -677.878113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.878113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.389228 (E_RNA) where: Base-Base interactions energy: -494.579 where: short stacking energy: -191.079 Base-Backbone interact. energy: -0.776 local terms energy: -183.034286 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.617 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -640.636377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.636377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.980675 (E_RNA) where: Base-Base interactions energy: -454.311 where: short stacking energy: -184.297 Base-Backbone interact. energy: -1.767 local terms energy: -184.902233 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.641 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -604.283242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.283242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.320519 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -172.705 Base-Backbone interact. energy: -3.427 local terms energy: -171.812764 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 1.037 (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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -569.621648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.050757 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -162.096 Base-Backbone interact. energy: -3.023 local terms energy: -153.852595 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -565.151705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.151705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667193 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -163.616 Base-Backbone interact. energy: 1.289 local terms energy: -166.467534 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -41.661 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -788.973849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.973849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.144248 (E_RNA) where: Base-Base interactions energy: -558.956 where: short stacking energy: -232.741 Base-Backbone interact. energy: -0.405 local terms energy: -229.783546 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -64.031 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -761.049668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.049668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.223911 (E_RNA) where: Base-Base interactions energy: -533.926 where: short stacking energy: -227.309 Base-Backbone interact. energy: -3.412 local terms energy: -223.886486 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -56.613 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: 83 Temperature: 1.000000 Total energy: -716.299307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.299307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.686271 (E_RNA) where: Base-Base interactions energy: -507.193 where: short stacking energy: -218.945 Base-Backbone interact. energy: -0.813 local terms energy: -208.679654 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -719.180058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.180058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.496000 (E_RNA) where: Base-Base interactions energy: -501.121 where: short stacking energy: -220.406 Base-Backbone interact. energy: -0.031 local terms energy: -218.344125 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -61.553 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: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -726.754815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.754815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.092945 (E_RNA) where: Base-Base interactions energy: -514.116 where: short stacking energy: -206.701 Base-Backbone interact. energy: -0.903 local terms energy: -212.073800 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -55.773 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: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -668.984373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.984373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.963072 (E_RNA) where: Base-Base interactions energy: -479.793 where: short stacking energy: -195.620 Base-Backbone interact. energy: -1.926 local terms energy: -188.244544 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -658.216589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.216589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.747530 (E_RNA) where: Base-Base interactions energy: -460.400 where: short stacking energy: -186.846 Base-Backbone interact. energy: -0.868 local terms energy: -198.479153 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -589.214042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264268 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -157.916 Base-Backbone interact. energy: -2.395 local terms energy: -166.335171 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -584.527652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.091355 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -175.422 Base-Backbone interact. energy: -0.465 local terms energy: -165.071235 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -40.572 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: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -593.640085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.640085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380283 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -176.663 Base-Backbone interact. energy: 0.880 local terms energy: -183.696476 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -772.334406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.334406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.594995 (E_RNA) where: Base-Base interactions energy: -542.765 where: short stacking energy: -233.302 Base-Backbone interact. energy: -2.271 local terms energy: -227.558710 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -66.310 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -745.234908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.234908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.514502 (E_RNA) where: Base-Base interactions energy: -523.110 where: short stacking energy: -215.377 Base-Backbone interact. energy: -0.937 local terms energy: -221.467021 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -60.433 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -728.593988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.593988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.797175 (E_RNA) where: Base-Base interactions energy: -514.198 where: short stacking energy: -217.678 Base-Backbone interact. energy: -2.376 local terms energy: -212.222857 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -54.787 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -719.408992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.408992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.896752 (E_RNA) where: Base-Base interactions energy: -502.051 where: short stacking energy: -207.392 Base-Backbone interact. energy: -3.223 local terms energy: -214.623069 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -60.753 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -695.325580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.325580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.710036 (E_RNA) where: Base-Base interactions energy: -495.747 where: short stacking energy: -213.345 Base-Backbone interact. energy: 0.794 local terms energy: -200.756895 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 0.384 (S_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: 84 Temperature: 1.150000 Total energy: -685.112732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.112732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.636284 (E_RNA) where: Base-Base interactions energy: -486.416 where: short stacking energy: -208.357 Base-Backbone interact. energy: -0.728 local terms energy: -198.492367 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. 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: -647.985458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.985458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.890198 (E_RNA) where: Base-Base interactions energy: -466.459 where: short stacking energy: -190.503 Base-Backbone interact. energy: -1.153 local terms energy: -181.278231 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -639.780017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.780017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.418299 (E_RNA) where: Base-Base interactions energy: -449.167 where: short stacking energy: -192.159 Base-Backbone interact. energy: -0.433 local terms energy: -190.817662 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.638 (S_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: 84 Temperature: 1.300000 Total energy: -627.555430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.555430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.202881 (E_RNA) where: Base-Base interactions energy: -445.685 where: short stacking energy: -192.493 Base-Backbone interact. energy: -0.990 local terms energy: -181.527353 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -585.403896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.403896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867565 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.346 local terms energy: -176.082113 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -42.463 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: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -772.956328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.956328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.090637 (E_RNA) where: Base-Base interactions energy: -559.801 where: short stacking energy: -240.873 Base-Backbone interact. energy: -0.439 local terms energy: -212.850747 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -66.000 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -754.392986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.392986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.590691 (E_RNA) where: Base-Base interactions energy: -534.031 where: short stacking energy: -224.198 Base-Backbone interact. energy: -0.884 local terms energy: -219.675905 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -58.557 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: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -731.662716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.662716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.312966 (E_RNA) where: Base-Base interactions energy: -514.805 where: short stacking energy: -204.951 Base-Backbone interact. energy: -2.757 local terms energy: -214.751323 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -712.235676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.235676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.615858 (E_RNA) where: Base-Base interactions energy: -507.144 where: short stacking energy: -214.027 Base-Backbone interact. energy: -0.149 local terms energy: -205.322821 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -57.246 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -687.417991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.417991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.950754 (E_RNA) where: Base-Base interactions energy: -482.661 where: short stacking energy: -195.077 Base-Backbone interact. energy: -1.587 local terms energy: -203.702148 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: 0.533 (S_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: 85 Temperature: 1.150000 Total energy: -693.504380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.504380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.928088 (E_RNA) where: Base-Base interactions energy: -500.928 where: short stacking energy: -209.349 Base-Backbone interact. energy: -2.391 local terms energy: -190.608643 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -621.353322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.353322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.030696 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.852 local terms energy: -181.202437 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -638.375736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.375736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.672596 (E_RNA) where: Base-Base interactions energy: -441.968 where: short stacking energy: -171.309 Base-Backbone interact. energy: 1.081 local terms energy: -197.785555 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -44.068 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: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -594.303843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.303843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.014031 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -172.161 Base-Backbone interact. energy: -1.871 local terms energy: -187.013647 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.710 (S_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: 85 Temperature: 1.350000 Total energy: -591.826422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.856124 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.251 local terms energy: -169.620479 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -763.818268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.818268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.237185 (E_RNA) where: Base-Base interactions energy: -536.589 where: short stacking energy: -221.149 Base-Backbone interact. energy: 0.657 local terms energy: -228.305786 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -761.832935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.832935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.148386 (E_RNA) where: Base-Base interactions energy: -523.653 where: short stacking energy: -216.387 Base-Backbone interact. energy: -1.504 local terms energy: -236.991439 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -62.645 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -719.505500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.505500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.885937 (E_RNA) where: Base-Base interactions energy: -513.848 where: short stacking energy: -214.502 Base-Backbone interact. energy: 4.908 local terms energy: -210.946600 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -57.816 Dist. restrs. and SS energy: 0.380 (S_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: 86 Temperature: 1.050000 Total energy: -705.836414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.836414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.754784 (E_RNA) where: Base-Base interactions energy: -508.224 where: short stacking energy: -219.672 Base-Backbone interact. energy: -0.514 local terms energy: -198.016859 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -692.950062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.950062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.082478 (E_RNA) where: Base-Base interactions energy: -502.643 where: short stacking energy: -215.187 Base-Backbone interact. energy: 1.141 local terms energy: -191.580082 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -48.279 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: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -676.491583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.491583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.677000 (E_RNA) where: Base-Base interactions energy: -478.300 where: short stacking energy: -197.270 Base-Backbone interact. energy: -0.648 local terms energy: -197.729027 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -50.304 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -647.967569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.967569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.563106 (E_RNA) where: Base-Base interactions energy: -462.498 where: short stacking energy: -198.070 Base-Backbone interact. energy: -1.804 local terms energy: -184.260349 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -607.129470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.129470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.814715 (E_RNA) where: Base-Base interactions energy: -447.190 where: short stacking energy: -185.416 Base-Backbone interact. energy: -0.190 local terms energy: -162.434894 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -605.841341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416139 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -167.733 Base-Backbone interact. energy: -2.385 local terms energy: -172.171367 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -576.493630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.493630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083554 (E_RNA) where: Base-Base interactions energy: -410.372 where: short stacking energy: -163.865 Base-Backbone interact. energy: 0.036 local terms energy: -168.748202 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -779.051625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.051625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.353949 (E_RNA) where: Base-Base interactions energy: -548.078 where: short stacking energy: -225.242 Base-Backbone interact. energy: -2.080 local terms energy: -229.196730 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -66.896 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -743.543547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.543547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.296958 (E_RNA) where: Base-Base interactions energy: -518.546 where: short stacking energy: -206.954 Base-Backbone interact. energy: -2.525 local terms energy: -223.225699 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -58.972 Dist. restrs. and SS energy: 0.753 (S_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: 87 Temperature: 1.000000 Total energy: -740.815261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.815261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.992688 (E_RNA) where: Base-Base interactions energy: -533.268 where: short stacking energy: -213.591 Base-Backbone interact. energy: -1.669 local terms energy: -207.055567 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -720.230909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.230909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.700617 (E_RNA) where: Base-Base interactions energy: -518.297 where: short stacking energy: -227.571 Base-Backbone interact. energy: -1.879 local terms energy: -201.524829 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -59.476 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -703.710553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.710553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.803758 (E_RNA) where: Base-Base interactions energy: -505.874 where: short stacking energy: -195.985 Base-Backbone interact. energy: 0.343 local terms energy: -198.273174 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -48.462 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -663.501993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.501993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.711487 (E_RNA) where: Base-Base interactions energy: -467.694 where: short stacking energy: -189.707 Base-Backbone interact. energy: -0.327 local terms energy: -195.690532 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -59.035 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -647.159817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.159817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.670687 (E_RNA) where: Base-Base interactions energy: -446.532 where: short stacking energy: -182.996 Base-Backbone interact. energy: -0.209 local terms energy: -200.929488 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -50.433 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -606.763139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.058123 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.906 local terms energy: -167.798059 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -40.024 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: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -573.950126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.692724 (E_RNA) where: Base-Base interactions energy: -409.630 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.941 local terms energy: -165.121817 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -580.443584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.443584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.257351 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -175.559 Base-Backbone interact. energy: -0.156 local terms energy: -172.694643 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -769.963392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.963392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.087778 (E_RNA) where: Base-Base interactions energy: -554.250 where: short stacking energy: -240.195 Base-Backbone interact. energy: 4.918 local terms energy: -220.755460 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -59.473 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: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -754.935158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.935158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.628401 (E_RNA) where: Base-Base interactions energy: -544.595 where: short stacking energy: -219.196 Base-Backbone interact. energy: -2.602 local terms energy: -208.430912 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -714.092788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.092788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.977316 (E_RNA) where: Base-Base interactions energy: -505.944 where: short stacking energy: -218.623 Base-Backbone interact. energy: -0.120 local terms energy: -208.913854 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: 0.885 (S_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: 88 Temperature: 1.050000 Total energy: -737.566797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.566797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.363273 (E_RNA) where: Base-Base interactions energy: -518.023 where: short stacking energy: -206.735 Base-Backbone interact. energy: -1.019 local terms energy: -219.321502 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -681.531151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.531151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.699138 (E_RNA) where: Base-Base interactions energy: -483.118 where: short stacking energy: -188.074 Base-Backbone interact. energy: -1.019 local terms energy: -197.562314 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -46.835 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: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -659.191237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.191237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.319437 (E_RNA) where: Base-Base interactions energy: -477.793 where: short stacking energy: -208.620 Base-Backbone interact. energy: -0.589 local terms energy: -180.937152 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -56.241 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: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -644.512418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.512418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.124530 (E_RNA) where: Base-Base interactions energy: -450.244 where: short stacking energy: -185.299 Base-Backbone interact. energy: -1.265 local terms energy: -193.615812 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -609.813353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.813353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.801288 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -184.643 Base-Backbone interact. energy: -1.171 local terms energy: -184.851321 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.988 (S_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: 88 Temperature: 1.300000 Total energy: -567.782802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.782802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.288987 (E_RNA) where: Base-Base interactions energy: -385.208 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.306 local terms energy: -183.774191 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -565.578739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.578739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015243 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.458 local terms energy: -156.957271 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -769.167554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.167554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.293706 (E_RNA) where: Base-Base interactions energy: -553.375 where: short stacking energy: -234.039 Base-Backbone interact. energy: -0.078 local terms energy: -215.840415 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -61.667 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -740.545700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.545700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.053545 (E_RNA) where: Base-Base interactions energy: -519.874 where: short stacking energy: -235.643 Base-Backbone interact. energy: -1.024 local terms energy: -220.154905 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -61.805 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -718.644446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.644446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.020238 (E_RNA) where: Base-Base interactions energy: -493.961 where: short stacking energy: -205.008 Base-Backbone interact. energy: -1.920 local terms energy: -223.139568 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -52.753 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -705.873313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.873313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.269728 (E_RNA) where: Base-Base interactions energy: -513.770 where: short stacking energy: -208.822 Base-Backbone interact. energy: -0.700 local terms energy: -191.800589 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.396 (S_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: 89 Temperature: 1.100000 Total energy: -701.679548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.679548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.737841 (E_RNA) where: Base-Base interactions energy: -497.662 where: short stacking energy: -215.097 Base-Backbone interact. energy: 0.616 local terms energy: -204.691488 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -59.047 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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -664.084093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.084093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.810792 (E_RNA) where: Base-Base interactions energy: -460.689 where: short stacking energy: -190.540 Base-Backbone interact. energy: -0.128 local terms energy: -204.994038 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -628.986536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.986536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.182512 (E_RNA) where: Base-Base interactions energy: -459.700 where: short stacking energy: -181.187 Base-Backbone interact. energy: -1.952 local terms energy: -167.530847 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -46.649 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: 89 Temperature: 1.250000 Total energy: -609.875843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.875843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.146557 (E_RNA) where: Base-Base interactions energy: -430.682 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.140 local terms energy: -179.324630 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -43.561 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: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -580.635978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.635978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.235886 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.118 local terms energy: -157.822385 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -33.575 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: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -576.564971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.564971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.626470 (E_RNA) where: Base-Base interactions energy: -400.625 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.730 local terms energy: -179.271403 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 4.061 (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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -772.020705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.020705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.296597 (E_RNA) where: Base-Base interactions energy: -544.417 where: short stacking energy: -232.142 Base-Backbone interact. energy: 0.206 local terms energy: -229.085172 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -746.860258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.860258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.547681 (E_RNA) where: Base-Base interactions energy: -515.914 where: short stacking energy: -223.569 Base-Backbone interact. energy: -1.851 local terms energy: -229.781969 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -63.537 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: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -709.845880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.845880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.538780 (E_RNA) where: Base-Base interactions energy: -499.385 where: short stacking energy: -185.458 Base-Backbone interact. energy: -2.313 local terms energy: -208.841504 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -721.204065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.204065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.702291 (E_RNA) where: Base-Base interactions energy: -502.884 where: short stacking energy: -212.688 Base-Backbone interact. energy: 0.151 local terms energy: -218.969196 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -62.841 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -683.256600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.256600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.203626 (E_RNA) where: Base-Base interactions energy: -468.190 where: short stacking energy: -199.389 Base-Backbone interact. energy: -0.335 local terms energy: -215.678890 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -60.219 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -674.777243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.777243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.069753 (E_RNA) where: Base-Base interactions energy: -455.433 where: short stacking energy: -204.746 Base-Backbone interact. energy: -1.296 local terms energy: -219.340340 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -640.474144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.474144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.851150 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -183.108 Base-Backbone interact. energy: 0.083 local terms energy: -197.479346 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -618.482171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.482171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.206111 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -178.500 Base-Backbone interact. energy: -1.051 local terms energy: -170.149695 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -591.010737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.301821 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.543 local terms energy: -176.129839 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -557.387134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.387134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.689590 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.637 local terms energy: -157.443395 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -773.874240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.874240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.941004 (E_RNA) where: Base-Base interactions energy: -545.927 where: short stacking energy: -232.053 Base-Backbone interact. energy: -0.383 local terms energy: -227.630215 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -62.890 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: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -733.132755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.132755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.348761 (E_RNA) where: Base-Base interactions energy: -511.129 where: short stacking energy: -220.476 Base-Backbone interact. energy: -1.539 local terms energy: -221.680432 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -723.788458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.788458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.131954 (E_RNA) where: Base-Base interactions energy: -502.594 where: short stacking energy: -226.446 Base-Backbone interact. energy: -0.846 local terms energy: -220.692348 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -62.329 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: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -715.346791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.346791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.887383 (E_RNA) where: Base-Base interactions energy: -495.799 where: short stacking energy: -217.442 Base-Backbone interact. energy: 0.383 local terms energy: -220.471314 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -61.369 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -692.355483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.355483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.829394 (E_RNA) where: Base-Base interactions energy: -479.472 where: short stacking energy: -207.965 Base-Backbone interact. energy: -2.400 local terms energy: -210.957666 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.531 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -651.015858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.015858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.491174 (E_RNA) where: Base-Base interactions energy: -477.353 where: short stacking energy: -186.931 Base-Backbone interact. energy: 0.132 local terms energy: -174.269813 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -47.612 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: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -650.874475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.874475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.010569 (E_RNA) where: Base-Base interactions energy: -466.928 where: short stacking energy: -201.621 Base-Backbone interact. energy: -0.759 local terms energy: -184.324131 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -611.351000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.351000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.595508 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -173.583 Base-Backbone interact. energy: 1.686 local terms energy: -181.319521 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -52.454 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -607.805845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.805845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.223516 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -169.873 Base-Backbone interact. energy: 2.125 local terms energy: -191.197094 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -553.316206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.316206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.753311 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -151.016 Base-Backbone interact. energy: -2.327 local terms energy: -164.990927 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -771.280835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.280835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.302663 (E_RNA) where: Base-Base interactions energy: -548.667 where: short stacking energy: -245.297 Base-Backbone interact. energy: 2.068 local terms energy: -224.703508 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -65.904 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: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -732.163932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.163932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.027869 (E_RNA) where: Base-Base interactions energy: -504.531 where: short stacking energy: -222.719 Base-Backbone interact. energy: -2.156 local terms energy: -227.340845 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -730.354947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.354947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.726021 (E_RNA) where: Base-Base interactions energy: -525.150 where: short stacking energy: -211.363 Base-Backbone interact. energy: -0.784 local terms energy: -204.792849 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -54.607 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -733.517704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.517704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.693942 (E_RNA) where: Base-Base interactions energy: -516.175 where: short stacking energy: -216.614 Base-Backbone interact. energy: -1.788 local terms energy: -215.731020 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -58.429 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -693.267269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.267269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.632742 (E_RNA) where: Base-Base interactions energy: -489.916 where: short stacking energy: -200.524 Base-Backbone interact. energy: -0.473 local terms energy: -203.243848 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -60.586 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -644.970760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.970760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.192870 (E_RNA) where: Base-Base interactions energy: -454.689 where: short stacking energy: -180.774 Base-Backbone interact. energy: -0.759 local terms energy: -189.744736 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -48.275 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -664.988127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.988127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.004509 (E_RNA) where: Base-Base interactions energy: -468.579 where: short stacking energy: -198.933 Base-Backbone interact. energy: -1.049 local terms energy: -201.376014 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 6.016 (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: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -623.512649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.512649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.987675 (E_RNA) where: Base-Base interactions energy: -440.942 where: short stacking energy: -182.591 Base-Backbone interact. energy: -2.072 local terms energy: -181.973093 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -587.179537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.179537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.513189 (E_RNA) where: Base-Base interactions energy: -411.748 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.217 local terms energy: -175.548520 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.645 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: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -559.140301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.664520 (E_RNA) where: Base-Base interactions energy: -392.798 where: short stacking energy: -156.567 Base-Backbone interact. energy: 0.133 local terms energy: -166.999754 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -765.689646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.689646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.743194 (E_RNA) where: Base-Base interactions energy: -543.607 where: short stacking energy: -228.940 Base-Backbone interact. energy: -0.755 local terms energy: -221.380762 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -62.426 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -745.104465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.104465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.276211 (E_RNA) where: Base-Base interactions energy: -519.221 where: short stacking energy: -223.720 Base-Backbone interact. energy: -1.231 local terms energy: -224.824172 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -64.132 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: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -703.067424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.067424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.244784 (E_RNA) where: Base-Base interactions energy: -488.441 where: short stacking energy: -213.351 Base-Backbone interact. energy: -0.004 local terms energy: -216.799665 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -685.339610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.339610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.022327 (E_RNA) where: Base-Base interactions energy: -477.784 where: short stacking energy: -193.716 Base-Backbone interact. energy: -0.564 local terms energy: -207.674661 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -706.290994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.290994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.607610 (E_RNA) where: Base-Base interactions energy: -505.581 where: short stacking energy: -212.207 Base-Backbone interact. energy: -0.667 local terms energy: -200.359981 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -54.831 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: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -676.601821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.601821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.011164 (E_RNA) where: Base-Base interactions energy: -489.107 where: short stacking energy: -207.658 Base-Backbone interact. energy: -0.503 local terms energy: -187.401226 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -49.868 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: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -651.782381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.782381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.693024 (E_RNA) where: Base-Base interactions energy: -458.076 where: short stacking energy: -189.778 Base-Backbone interact. energy: -1.185 local terms energy: -193.431871 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: 0.911 (S_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: 93 Temperature: 1.250000 Total energy: -620.758997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.758997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.195499 (E_RNA) where: Base-Base interactions energy: -447.984 where: short stacking energy: -190.122 Base-Backbone interact. energy: 2.468 local terms energy: -175.679495 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -582.722535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.722535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475937 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -175.692 Base-Backbone interact. energy: 0.233 local terms energy: -174.822980 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.753 (S_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: 93 Temperature: 1.350000 Total energy: -571.546516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.546516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.954583 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -155.254 Base-Backbone interact. energy: 0.198 local terms energy: -164.008454 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -773.045752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.045752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.286907 (E_RNA) where: Base-Base interactions energy: -554.648 where: short stacking energy: -227.093 Base-Backbone interact. energy: -0.925 local terms energy: -217.714075 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -59.953 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -751.666699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.666699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.884500 (E_RNA) where: Base-Base interactions energy: -530.171 where: short stacking energy: -227.661 Base-Backbone interact. energy: -0.468 local terms energy: -221.245727 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -64.238 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: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -691.909628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.909628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.042544 (E_RNA) where: Base-Base interactions energy: -485.450 where: short stacking energy: -201.021 Base-Backbone interact. energy: -0.262 local terms energy: -206.331043 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -57.175 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: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -691.507532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.507532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.299310 (E_RNA) where: Base-Base interactions energy: -481.742 where: short stacking energy: -200.405 Base-Backbone interact. energy: 0.123 local terms energy: -210.680437 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -698.343074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.343074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.526174 (E_RNA) where: Base-Base interactions energy: -493.145 where: short stacking energy: -181.746 Base-Backbone interact. energy: -1.265 local terms energy: -204.116731 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -47.304 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: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -677.308488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.308488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.440731 (E_RNA) where: Base-Base interactions energy: -474.693 where: short stacking energy: -196.391 Base-Backbone interact. energy: -2.261 local terms energy: -200.486181 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -53.767 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -648.024047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.024047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.195643 (E_RNA) where: Base-Base interactions energy: -461.679 where: short stacking energy: -193.707 Base-Backbone interact. energy: -1.357 local terms energy: -185.159393 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -50.361 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: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -601.957178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.476879 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -163.085 Base-Backbone interact. energy: -1.675 local terms energy: -177.088062 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -600.528515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.373327 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.809 local terms energy: -166.313881 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.845 (S_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: 94 Temperature: 1.350000 Total energy: -553.479659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.945214 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -181.868 Base-Backbone interact. energy: 1.969 local terms energy: -148.246399 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -779.504490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.504490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.544763 (E_RNA) where: Base-Base interactions energy: -552.525 where: short stacking energy: -240.058 Base-Backbone interact. energy: -1.899 local terms energy: -225.119905 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -64.073 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -752.616340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.616340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.102639 (E_RNA) where: Base-Base interactions energy: -527.684 where: short stacking energy: -232.188 Base-Backbone interact. energy: -0.787 local terms energy: -224.631500 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -69.537 Dist. restrs. and SS energy: 0.486 (S_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: 95 Temperature: 1.000000 Total energy: -710.174915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.174915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.266029 (E_RNA) where: Base-Base interactions energy: -497.178 where: short stacking energy: -209.231 Base-Backbone interact. energy: -1.081 local terms energy: -212.006574 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -59.882 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: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -708.431734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.431734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.276783 (E_RNA) where: Base-Base interactions energy: -492.884 where: short stacking energy: -206.652 Base-Backbone interact. energy: -1.179 local terms energy: -215.214017 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -683.490863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.490863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.849859 (E_RNA) where: Base-Base interactions energy: -477.970 where: short stacking energy: -195.750 Base-Backbone interact. energy: -0.032 local terms energy: -205.847532 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -56.549 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -651.177883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.177883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.542111 (E_RNA) where: Base-Base interactions energy: -457.418 where: short stacking energy: -192.067 Base-Backbone interact. energy: -1.407 local terms energy: -192.717409 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -45.230 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -620.427647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.427647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.545039 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -182.699 Base-Backbone interact. energy: -0.231 local terms energy: -182.541380 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -618.849021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.849021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.355315 (E_RNA) where: Base-Base interactions energy: -450.993 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.567 local terms energy: -167.795660 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -594.810628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.810628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.364486 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.453 local terms energy: -175.630240 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -545.287987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.287987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.649400 (E_RNA) where: Base-Base interactions energy: -388.110 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.954 local terms energy: -158.585101 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -780.212579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.212579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.346171 (E_RNA) where: Base-Base interactions energy: -543.593 where: short stacking energy: -233.760 Base-Backbone interact. energy: -3.133 local terms energy: -233.620065 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -64.154 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -755.301082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.301082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.728853 (E_RNA) where: Base-Base interactions energy: -527.791 where: short stacking energy: -234.295 Base-Backbone interact. energy: -1.420 local terms energy: -226.518171 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -66.971 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -720.762320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.762320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.000533 (E_RNA) where: Base-Base interactions energy: -511.122 where: short stacking energy: -223.321 Base-Backbone interact. energy: -1.442 local terms energy: -208.436501 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -64.036 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: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -707.308352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.308352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.916941 (E_RNA) where: Base-Base interactions energy: -482.656 where: short stacking energy: -214.973 Base-Backbone interact. energy: -0.394 local terms energy: -225.866529 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -702.132825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.132825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.033636 (E_RNA) where: Base-Base interactions energy: -495.421 where: short stacking energy: -217.136 Base-Backbone interact. energy: -0.687 local terms energy: -206.925847 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -682.511993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.511993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.848488 (E_RNA) where: Base-Base interactions energy: -478.831 where: short stacking energy: -195.283 Base-Backbone interact. energy: -0.861 local terms energy: -203.156497 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -47.914 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: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -646.622923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.622923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.002535 (E_RNA) where: Base-Base interactions energy: -458.040 where: short stacking energy: -201.344 Base-Backbone interact. energy: -1.330 local terms energy: -187.632006 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: 0.380 (S_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: 96 Temperature: 1.250000 Total energy: -614.001945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.001945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.421092 (E_RNA) where: Base-Base interactions energy: -422.867 where: short stacking energy: -170.219 Base-Backbone interact. energy: 0.685 local terms energy: -192.239202 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.419 (S_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: 96 Temperature: 1.300000 Total energy: -597.992937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.992937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442018 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -174.132 Base-Backbone interact. energy: 0.817 local terms energy: -177.490655 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -562.270993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.270993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.779093 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.601 local terms energy: -144.167902 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -764.671553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.671553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.427762 (E_RNA) where: Base-Base interactions energy: -536.647 where: short stacking energy: -231.169 Base-Backbone interact. energy: -2.182 local terms energy: -226.599606 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -61.294 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -742.878430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.878430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.386971 (E_RNA) where: Base-Base interactions energy: -532.402 where: short stacking energy: -221.299 Base-Backbone interact. energy: -1.352 local terms energy: -209.632713 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -63.504 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: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -712.082026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.082026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.208550 (E_RNA) where: Base-Base interactions energy: -484.275 where: short stacking energy: -207.485 Base-Backbone interact. energy: -0.039 local terms energy: -228.894869 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -697.359756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.359756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.526441 (E_RNA) where: Base-Base interactions energy: -494.492 where: short stacking energy: -225.096 Base-Backbone interact. energy: -0.565 local terms energy: -204.468777 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -689.785949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.785949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.215747 (E_RNA) where: Base-Base interactions energy: -488.347 where: short stacking energy: -201.651 Base-Backbone interact. energy: -1.171 local terms energy: -200.697934 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -58.059 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -674.214485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.214485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.711001 (E_RNA) where: Base-Base interactions energy: -483.190 where: short stacking energy: -195.611 Base-Backbone interact. energy: -0.338 local terms energy: -191.183355 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -50.291 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -659.249304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.249304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.904937 (E_RNA) where: Base-Base interactions energy: -460.255 where: short stacking energy: -187.830 Base-Backbone interact. energy: -2.052 local terms energy: -198.597419 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -587.229534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.229534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.607950 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.809 local terms energy: -180.570941 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -39.790 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: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -592.494206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.385224 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -183.364 Base-Backbone interact. energy: -0.247 local terms energy: -167.751797 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -571.637608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.637608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.892501 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.440 local terms energy: -158.440888 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -763.766002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.766002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.415424 (E_RNA) where: Base-Base interactions energy: -540.608 where: short stacking energy: -233.923 Base-Backbone interact. energy: -1.314 local terms energy: -222.492945 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -756.782400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.782400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.549899 (E_RNA) where: Base-Base interactions energy: -524.898 where: short stacking energy: -223.598 Base-Backbone interact. energy: -0.879 local terms energy: -231.773790 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -62.208 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -713.648024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.648024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.560913 (E_RNA) where: Base-Base interactions energy: -504.567 where: short stacking energy: -223.338 Base-Backbone interact. energy: -1.059 local terms energy: -209.934688 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -56.264 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -693.997081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.997081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.377584 (E_RNA) where: Base-Base interactions energy: -484.408 where: short stacking energy: -209.192 Base-Backbone interact. energy: 0.686 local terms energy: -211.654959 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -689.237816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.237816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.318263 (E_RNA) where: Base-Base interactions energy: -493.263 where: short stacking energy: -212.627 Base-Backbone interact. energy: -0.683 local terms energy: -195.372358 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.474 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: 98 Temperature: 1.150000 Total energy: -664.521547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.521547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.356069 (E_RNA) where: Base-Base interactions energy: -461.344 where: short stacking energy: -187.058 Base-Backbone interact. energy: -1.002 local terms energy: -203.009516 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.835 (S_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: 98 Temperature: 1.200000 Total energy: -620.870665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.870665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.546267 (E_RNA) where: Base-Base interactions energy: -450.712 where: short stacking energy: -187.455 Base-Backbone interact. energy: 1.744 local terms energy: -172.578061 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -614.465273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.465273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.758254 (E_RNA) where: Base-Base interactions energy: -436.697 where: short stacking energy: -184.461 Base-Backbone interact. energy: -0.714 local terms energy: -178.346967 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -586.003825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479197 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -162.572 Base-Backbone interact. energy: -1.945 local terms energy: -166.904416 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -38.794 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -579.706315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.149399 (E_RNA) where: Base-Base interactions energy: -405.918 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.526 local terms energy: -173.705509 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -777.921075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.921075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.348116 (E_RNA) where: Base-Base interactions energy: -542.132 where: short stacking energy: -223.127 Base-Backbone interact. energy: -1.687 local terms energy: -234.528972 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -65.814 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -763.473088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.473088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.827477 (E_RNA) where: Base-Base interactions energy: -535.372 where: short stacking energy: -225.863 Base-Backbone interact. energy: -0.300 local terms energy: -228.155635 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -699.717536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.717536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.763649 (E_RNA) where: Base-Base interactions energy: -493.790 where: short stacking energy: -212.082 Base-Backbone interact. energy: -1.534 local terms energy: -205.440167 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -685.785482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.785482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.261436 (E_RNA) where: Base-Base interactions energy: -490.601 where: short stacking energy: -211.327 Base-Backbone interact. energy: -1.200 local terms energy: -195.460319 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -688.161380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.161380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.358844 (E_RNA) where: Base-Base interactions energy: -481.972 where: short stacking energy: -199.205 Base-Backbone interact. energy: -1.817 local terms energy: -204.569203 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -55.351 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: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -659.354980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.354980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.593433 (E_RNA) where: Base-Base interactions energy: -466.779 where: short stacking energy: -187.601 Base-Backbone interact. energy: -0.472 local terms energy: -192.342554 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -46.746 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -653.142023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.142023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.633905 (E_RNA) where: Base-Base interactions energy: -468.365 where: short stacking energy: -196.640 Base-Backbone interact. energy: -0.197 local terms energy: -186.072335 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -633.324630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.324630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.697021 (E_RNA) where: Base-Base interactions energy: -478.639 where: short stacking energy: -199.739 Base-Backbone interact. energy: 3.441 local terms energy: -158.498996 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. 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: -612.238685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.238685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.952934 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.453 local terms energy: -162.279956 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -581.111798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.111798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.047634 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -179.252 Base-Backbone interact. energy: -0.266 local terms energy: -158.708873 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -760.314863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.314863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.024253 (E_RNA) where: Base-Base interactions energy: -522.328 where: short stacking energy: -228.525 Base-Backbone interact. energy: -1.351 local terms energy: -237.345175 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -70.974 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -757.567234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.567234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.685753 (E_RNA) where: Base-Base interactions energy: -532.322 where: short stacking energy: -219.655 Base-Backbone interact. energy: -1.474 local terms energy: -223.889699 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -61.173 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -706.695603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.695603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.953903 (E_RNA) where: Base-Base interactions energy: -486.984 where: short stacking energy: -201.454 Base-Backbone interact. energy: -2.401 local terms energy: -218.569166 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -687.212597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.212597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.410254 (E_RNA) where: Base-Base interactions energy: -479.158 where: short stacking energy: -203.214 Base-Backbone interact. energy: 2.147 local terms energy: -211.399029 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -680.154777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.154777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.885919 (E_RNA) where: Base-Base interactions energy: -487.726 where: short stacking energy: -198.084 Base-Backbone interact. energy: -1.721 local terms energy: -191.439129 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -682.402490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.402490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.017926 (E_RNA) where: Base-Base interactions energy: -475.033 where: short stacking energy: -200.957 Base-Backbone interact. energy: -0.644 local terms energy: -207.340819 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -651.954001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.954001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.234793 (E_RNA) where: Base-Base interactions energy: -457.862 where: short stacking energy: -186.598 Base-Backbone interact. energy: 5.471 local terms energy: -200.843889 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -54.055 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -617.442210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.442210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.813857 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -176.732 Base-Backbone interact. energy: -2.654 local terms energy: -180.053987 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -592.203323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.203323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.079810 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -169.378 Base-Backbone interact. energy: 0.304 local terms energy: -173.590516 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -614.601266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.601266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.606767 (E_RNA) where: Base-Base interactions energy: -449.701 where: short stacking energy: -174.283 Base-Backbone interact. energy: 0.234 local terms energy: -166.139830 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -769.990574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.990574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.297541 (E_RNA) where: Base-Base interactions energy: -542.953 where: short stacking energy: -239.027 Base-Backbone interact. energy: -3.192 local terms energy: -224.152792 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -67.701 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -761.637222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.637222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.827611 (E_RNA) where: Base-Base interactions energy: -528.372 where: short stacking energy: -223.030 Base-Backbone interact. energy: -2.326 local terms energy: -231.129158 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -61.279 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: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -723.321640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.321640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.069079 (E_RNA) where: Base-Base interactions energy: -508.184 where: short stacking energy: -229.710 Base-Backbone interact. energy: -0.590 local terms energy: -216.294955 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -682.047122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.047122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.949898 (E_RNA) where: Base-Base interactions energy: -482.011 where: short stacking energy: -204.656 Base-Backbone interact. energy: 2.816 local terms energy: -203.754800 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -675.959778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.959778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.795432 (E_RNA) where: Base-Base interactions energy: -473.933 where: short stacking energy: -211.044 Base-Backbone interact. energy: -0.538 local terms energy: -202.324391 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -670.888109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.888109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.279145 (E_RNA) where: Base-Base interactions energy: -465.258 where: short stacking energy: -174.557 Base-Backbone interact. energy: -2.015 local terms energy: -204.006748 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -41.852 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -639.189906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.189906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.660555 (E_RNA) where: Base-Base interactions energy: -451.273 where: short stacking energy: -195.334 Base-Backbone interact. energy: 1.339 local terms energy: -189.726255 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -53.980 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: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -627.896156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.896156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.186712 (E_RNA) where: Base-Base interactions energy: -444.913 where: short stacking energy: -187.947 Base-Backbone interact. energy: -1.003 local terms energy: -182.271157 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -46.040 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: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -602.613956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.613956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.502557 (E_RNA) where: Base-Base interactions energy: -417.867 where: short stacking energy: -181.278 Base-Backbone interact. energy: 0.743 local terms energy: -186.378131 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -613.137720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.137720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.703723 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -170.100 Base-Backbone interact. energy: -1.228 local terms energy: -181.688175 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -763.458555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.458555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.061203 (E_RNA) where: Base-Base interactions energy: -530.651 where: short stacking energy: -230.667 Base-Backbone interact. energy: -1.410 local terms energy: -232.000285 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -64.632 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -754.980140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.980140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.313150 (E_RNA) where: Base-Base interactions energy: -533.685 where: short stacking energy: -223.564 Base-Backbone interact. energy: -2.437 local terms energy: -220.190343 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -697.949523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.949523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.953241 (E_RNA) where: Base-Base interactions energy: -491.802 where: short stacking energy: -213.855 Base-Backbone interact. energy: -2.490 local terms energy: -204.661555 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 1.004 (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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -706.238857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.238857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.629045 (E_RNA) where: Base-Base interactions energy: -498.518 where: short stacking energy: -222.940 Base-Backbone interact. energy: 1.014 local terms energy: -209.125151 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -57.562 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: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -710.593720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.593720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.186632 (E_RNA) where: Base-Base interactions energy: -511.143 where: short stacking energy: -212.058 Base-Backbone interact. energy: -1.617 local terms energy: -198.427473 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.593 (S_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: 102 Temperature: 1.150000 Total energy: -685.069568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.069568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.270982 (E_RNA) where: Base-Base interactions energy: -481.460 where: short stacking energy: -198.322 Base-Backbone interact. energy: -2.357 local terms energy: -202.453803 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -641.295287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.295287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.645914 (E_RNA) where: Base-Base interactions energy: -446.998 where: short stacking energy: -188.982 Base-Backbone interact. energy: 2.745 local terms energy: -197.392749 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -56.346 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: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -629.559341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.559341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.971289 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -188.551 Base-Backbone interact. energy: -0.094 local terms energy: -196.528901 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -600.937890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.937890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.285365 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -173.582 Base-Backbone interact. energy: -0.210 local terms energy: -183.425673 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -41.739 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: 102 Temperature: 1.350000 Total energy: -587.862381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.862381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919479 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.274 local terms energy: -167.146789 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 1.057 (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: 103 Temperature: 0.900000 Total energy: -776.217318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.217318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.474988 (E_RNA) where: Base-Base interactions energy: -538.126 where: short stacking energy: -231.757 Base-Backbone interact. energy: -0.644 local terms energy: -237.705112 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -63.972 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: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -746.532143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.532143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.198499 (E_RNA) where: Base-Base interactions energy: -516.506 where: short stacking energy: -224.428 Base-Backbone interact. energy: -1.022 local terms energy: -229.670175 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -60.495 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -714.551489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.551489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.986864 (E_RNA) where: Base-Base interactions energy: -494.263 where: short stacking energy: -215.021 Base-Backbone interact. energy: -0.799 local terms energy: -219.924808 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -58.329 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -714.469160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.469160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.834720 (E_RNA) where: Base-Base interactions energy: -492.315 where: short stacking energy: -219.234 Base-Backbone interact. energy: -2.354 local terms energy: -220.165826 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -57.631 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: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -694.983513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.983513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.409601 (E_RNA) where: Base-Base interactions energy: -491.020 where: short stacking energy: -208.990 Base-Backbone interact. energy: -0.104 local terms energy: -204.284801 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -60.155 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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -656.434650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.434650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.892431 (E_RNA) where: Base-Base interactions energy: -455.631 where: short stacking energy: -187.631 Base-Backbone interact. energy: 2.313 local terms energy: -203.574484 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -632.522173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.522173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.053132 (E_RNA) where: Base-Base interactions energy: -451.827 where: short stacking energy: -190.083 Base-Backbone interact. energy: -0.442 local terms energy: -180.784013 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -632.274187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.274187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.686672 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -179.442 Base-Backbone interact. energy: -0.348 local terms energy: -195.094133 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -51.686 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -603.116370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.116370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.705302 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -169.935 Base-Backbone interact. energy: -1.287 local terms energy: -164.318748 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -603.134391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.134391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.574851 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -185.287 Base-Backbone interact. energy: -1.249 local terms energy: -166.749702 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -770.026127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.026127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.201093 (E_RNA) where: Base-Base interactions energy: -543.675 where: short stacking energy: -241.894 Base-Backbone interact. energy: -1.883 local terms energy: -224.643359 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -64.588 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -738.377408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.377408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.009813 (E_RNA) where: Base-Base interactions energy: -512.486 where: short stacking energy: -214.733 Base-Backbone interact. energy: 0.115 local terms energy: -226.638658 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -59.434 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -730.814925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.814925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.926259 (E_RNA) where: Base-Base interactions energy: -510.061 where: short stacking energy: -213.632 Base-Backbone interact. energy: 3.108 local terms energy: -223.972940 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -64.125 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -682.186941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.186941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.684036 (E_RNA) where: Base-Base interactions energy: -499.343 where: short stacking energy: -204.003 Base-Backbone interact. energy: -1.893 local terms energy: -182.447491 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -56.506 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -688.854272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.854272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.175689 (E_RNA) where: Base-Base interactions energy: -481.132 where: short stacking energy: -195.235 Base-Backbone interact. energy: -0.208 local terms energy: -207.835454 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -53.455 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: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -638.168242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.168242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.360656 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -185.075 Base-Backbone interact. energy: 2.400 local terms energy: -192.955438 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -50.209 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: 104 Temperature: 1.200000 Total energy: -627.906124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.906124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.837520 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -180.392 Base-Backbone interact. energy: -1.217 local terms energy: -189.025215 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -622.129416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.129416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.410037 (E_RNA) where: Base-Base interactions energy: -428.511 where: short stacking energy: -183.478 Base-Backbone interact. energy: -1.596 local terms energy: -192.303124 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -48.410 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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -615.327700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.327700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.906234 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -172.480 Base-Backbone interact. energy: 1.950 local terms energy: -174.087166 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.579 (S_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: 104 Temperature: 1.350000 Total energy: -525.253636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.253636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.225097 (E_RNA) where: Base-Base interactions energy: -383.340 where: short stacking energy: -150.424 Base-Backbone interact. energy: -1.017 local terms energy: -144.868248 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -767.806135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.806135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.187881 (E_RNA) where: Base-Base interactions energy: -545.653 where: short stacking energy: -234.884 Base-Backbone interact. energy: -1.073 local terms energy: -221.461753 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -58.278 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -745.120216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.120216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.146279 (E_RNA) where: Base-Base interactions energy: -525.435 where: short stacking energy: -217.849 Base-Backbone interact. energy: -0.935 local terms energy: -219.776801 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -58.547 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -736.672195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.672195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.888973 (E_RNA) where: Base-Base interactions energy: -523.379 where: short stacking energy: -217.456 Base-Backbone interact. energy: 0.042 local terms energy: -213.551892 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -51.664 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -691.215136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.215136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.673864 (E_RNA) where: Base-Base interactions energy: -506.617 where: short stacking energy: -219.369 Base-Backbone interact. energy: -1.589 local terms energy: -184.467168 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -707.577620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.577620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.742528 (E_RNA) where: Base-Base interactions energy: -497.720 where: short stacking energy: -213.034 Base-Backbone interact. energy: 0.568 local terms energy: -210.590640 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -60.739 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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -658.124361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.124361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.514832 (E_RNA) where: Base-Base interactions energy: -468.364 where: short stacking energy: -200.438 Base-Backbone interact. energy: 0.087 local terms energy: -190.237399 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.851 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: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -624.644106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.644106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.257295 (E_RNA) where: Base-Base interactions energy: -457.658 where: short stacking energy: -188.363 Base-Backbone interact. energy: -0.752 local terms energy: -174.847913 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -626.447327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.447327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.393090 (E_RNA) where: Base-Base interactions energy: -445.546 where: short stacking energy: -187.462 Base-Backbone interact. energy: -0.369 local terms energy: -181.477633 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -591.868295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366559 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -175.029 Base-Backbone interact. energy: -0.162 local terms energy: -170.470500 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -42.566 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: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -562.220241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.220241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.700161 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.247 local terms energy: -155.035548 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -38.512 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -761.541620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.541620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.076599 (E_RNA) where: Base-Base interactions energy: -537.941 where: short stacking energy: -226.890 Base-Backbone interact. energy: -1.059 local terms energy: -223.076519 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -748.060503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.060503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.415325 (E_RNA) where: Base-Base interactions energy: -537.710 where: short stacking energy: -234.192 Base-Backbone interact. energy: -1.361 local terms energy: -209.344102 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -64.374 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -721.688639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.688639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.711208 (E_RNA) where: Base-Base interactions energy: -513.545 where: short stacking energy: -224.631 Base-Backbone interact. energy: -1.390 local terms energy: -207.776316 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -60.641 Dist. restrs. and SS energy: 1.023 (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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -725.708185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.708185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.160646 (E_RNA) where: Base-Base interactions energy: -515.863 where: short stacking energy: -223.422 Base-Backbone interact. energy: -0.791 local terms energy: -209.507278 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -59.068 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: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -687.729875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.729875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.290509 (E_RNA) where: Base-Base interactions energy: -486.316 where: short stacking energy: -210.724 Base-Backbone interact. energy: -0.882 local terms energy: -201.092314 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -62.926 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -646.071263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.071263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.370853 (E_RNA) where: Base-Base interactions energy: -453.340 where: short stacking energy: -187.220 Base-Backbone interact. energy: -1.374 local terms energy: -191.656193 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -46.959 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: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -648.073184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.073184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.942881 (E_RNA) where: Base-Base interactions energy: -463.131 where: short stacking energy: -201.083 Base-Backbone interact. energy: 0.134 local terms energy: -185.946157 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -614.014068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.014068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.322147 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -181.400 Base-Backbone interact. energy: 0.279 local terms energy: -182.036876 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 9.308 (S_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: 106 Temperature: 1.300000 Total energy: -594.597410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036599 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -157.433 Base-Backbone interact. energy: 4.770 local terms energy: -182.821393 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -592.338794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.338794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582458 (E_RNA) where: Base-Base interactions energy: -414.041 where: short stacking energy: -171.881 Base-Backbone interact. energy: -1.827 local terms energy: -176.714480 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -43.317 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: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -762.279212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.279212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.170306 (E_RNA) where: Base-Base interactions energy: -533.061 where: short stacking energy: -222.299 Base-Backbone interact. energy: -2.088 local terms energy: -228.021945 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -753.958416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.958416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.210940 (E_RNA) where: Base-Base interactions energy: -526.941 where: short stacking energy: -231.688 Base-Backbone interact. energy: -0.093 local terms energy: -227.176463 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -66.629 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: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -699.854062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.854062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.539796 (E_RNA) where: Base-Base interactions energy: -493.976 where: short stacking energy: -199.787 Base-Backbone interact. energy: -0.644 local terms energy: -205.920375 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -715.788260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.788260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.389453 (E_RNA) where: Base-Base interactions energy: -501.355 where: short stacking energy: -209.676 Base-Backbone interact. energy: -0.663 local terms energy: -214.371476 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -58.688 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -677.021696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.021696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.591326 (E_RNA) where: Base-Base interactions energy: -470.909 where: short stacking energy: -188.723 Base-Backbone interact. energy: -3.541 local terms energy: -203.142008 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -649.518748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.518748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.490371 (E_RNA) where: Base-Base interactions energy: -459.774 where: short stacking energy: -178.694 Base-Backbone interact. energy: -1.242 local terms energy: -189.475222 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -648.350913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.350913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.068231 (E_RNA) where: Base-Base interactions energy: -453.383 where: short stacking energy: -190.425 Base-Backbone interact. energy: -2.250 local terms energy: -194.435324 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -575.436981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.622403 (E_RNA) where: Base-Base interactions energy: -397.767 where: short stacking energy: -176.856 Base-Backbone interact. energy: 0.044 local terms energy: -178.898630 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -574.155670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.155670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.631180 (E_RNA) where: Base-Base interactions energy: -407.450 where: short stacking energy: -162.699 Base-Backbone interact. energy: -1.018 local terms energy: -166.163059 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -35.485 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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -572.895879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458266 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -164.685 Base-Backbone interact. energy: -1.336 local terms energy: -166.525591 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -768.679146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.679146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.013612 (E_RNA) where: Base-Base interactions energy: -529.977 where: short stacking energy: -214.753 Base-Backbone interact. energy: -1.421 local terms energy: -237.615543 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -62.623 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -759.047185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.047185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.113155 (E_RNA) where: Base-Base interactions energy: -533.151 where: short stacking energy: -237.649 Base-Backbone interact. energy: 1.978 local terms energy: -227.939718 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -62.024 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: 108 Temperature: 1.000000 Total energy: -726.592351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.592351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.891914 (E_RNA) where: Base-Base interactions energy: -496.510 where: short stacking energy: -224.644 Base-Backbone interact. energy: -1.006 local terms energy: -229.376195 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -65.816 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: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -702.777796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.777796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.001334 (E_RNA) where: Base-Base interactions energy: -482.726 where: short stacking energy: -187.852 Base-Backbone interact. energy: -0.918 local terms energy: -219.356875 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -53.067 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -673.827560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.827560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.609170 (E_RNA) where: Base-Base interactions energy: -467.162 where: short stacking energy: -204.300 Base-Backbone interact. energy: -0.031 local terms energy: -207.416235 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -664.494263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.494263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.653331 (E_RNA) where: Base-Base interactions energy: -472.114 where: short stacking energy: -191.836 Base-Backbone interact. energy: -0.974 local terms energy: -191.564754 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -51.930 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -626.459723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.459723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.030922 (E_RNA) where: Base-Base interactions energy: -454.972 where: short stacking energy: -188.648 Base-Backbone interact. energy: 0.915 local terms energy: -172.974038 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -617.166986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.166986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.939153 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -178.848 Base-Backbone interact. energy: -0.727 local terms energy: -181.209196 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -606.530303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.530303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.466964 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -183.429 Base-Backbone interact. energy: -2.664 local terms energy: -185.562267 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -575.438736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.438736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790308 (E_RNA) where: Base-Base interactions energy: -412.188 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.600 local terms energy: -163.002239 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -39.047 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: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -770.540490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.540490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.107066 (E_RNA) where: Base-Base interactions energy: -540.600 where: short stacking energy: -227.383 Base-Backbone interact. energy: -0.326 local terms energy: -230.181565 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -61.929 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -740.661722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.661722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.295931 (E_RNA) where: Base-Base interactions energy: -526.637 where: short stacking energy: -224.460 Base-Backbone interact. energy: -0.951 local terms energy: -213.708443 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -64.740 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -745.955304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.955304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.262715 (E_RNA) where: Base-Base interactions energy: -527.418 where: short stacking energy: -222.792 Base-Backbone interact. energy: -1.681 local terms energy: -217.163855 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -57.022 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: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -676.866267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.866267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.514789 (E_RNA) where: Base-Base interactions energy: -481.777 where: short stacking energy: -190.069 Base-Backbone interact. energy: 1.791 local terms energy: -197.528781 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -668.897050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.897050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.614139 (E_RNA) where: Base-Base interactions energy: -477.614 where: short stacking energy: -197.946 Base-Backbone interact. energy: -0.630 local terms energy: -191.370146 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -657.257418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.257418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.553028 (E_RNA) where: Base-Base interactions energy: -461.666 where: short stacking energy: -196.283 Base-Backbone interact. energy: -0.582 local terms energy: -195.305682 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -47.931 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -627.697578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.697578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.107278 (E_RNA) where: Base-Base interactions energy: -445.411 where: short stacking energy: -186.632 Base-Backbone interact. energy: -1.151 local terms energy: -181.544651 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -607.442359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.442359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.090523 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -177.535 Base-Backbone interact. energy: -1.059 local terms energy: -179.300665 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -608.077483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.077483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.694313 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -179.763 Base-Backbone interact. energy: -0.043 local terms energy: -171.890415 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -560.715830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.715830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.521095 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.551 local terms energy: -163.766730 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -770.709610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.709610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.826623 (E_RNA) where: Base-Base interactions energy: -548.565 where: short stacking energy: -224.387 Base-Backbone interact. energy: -3.239 local terms energy: -219.023001 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -62.629 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: 110 Temperature: 0.950000 Total energy: -747.732418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.732418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.959196 (E_RNA) where: Base-Base interactions energy: -535.778 where: short stacking energy: -235.876 Base-Backbone interact. energy: -1.722 local terms energy: -210.459464 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -60.551 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: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -734.056106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.056106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.281105 (E_RNA) where: Base-Base interactions energy: -522.320 where: short stacking energy: -208.635 Base-Backbone interact. energy: -0.789 local terms energy: -212.172339 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 1.225 (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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -714.058855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.058855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.328924 (E_RNA) where: Base-Base interactions energy: -493.658 where: short stacking energy: -219.913 Base-Backbone interact. energy: -1.092 local terms energy: -219.579372 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -63.471 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: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -688.425235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.425235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.728084 (E_RNA) where: Base-Base interactions energy: -478.612 where: short stacking energy: -213.900 Base-Backbone interact. energy: -0.836 local terms energy: -209.279651 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -60.287 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: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -639.813762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.813762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.229935 (E_RNA) where: Base-Base interactions energy: -458.180 where: short stacking energy: -182.548 Base-Backbone interact. energy: 1.309 local terms energy: -183.359286 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -657.312795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.312795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.043841 (E_RNA) where: Base-Base interactions energy: -476.409 where: short stacking energy: -192.817 Base-Backbone interact. energy: -1.806 local terms energy: -179.829194 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -632.167755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.167755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.232121 (E_RNA) where: Base-Base interactions energy: -432.724 where: short stacking energy: -178.946 Base-Backbone interact. energy: -1.055 local terms energy: -201.453079 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -610.565801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.565801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.748349 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -174.538 Base-Backbone interact. energy: -0.236 local terms energy: -186.514745 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -36.380 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: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -576.904068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.904068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.836200 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -168.674 Base-Backbone interact. energy: -1.963 local terms energy: -148.871482 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -764.413048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.413048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.526937 (E_RNA) where: Base-Base interactions energy: -540.949 where: short stacking energy: -230.731 Base-Backbone interact. energy: -2.600 local terms energy: -220.977783 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -60.492 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -744.298750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.298750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.791137 (E_RNA) where: Base-Base interactions energy: -519.284 where: short stacking energy: -233.350 Base-Backbone interact. energy: 1.066 local terms energy: -226.572528 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -720.623114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.623114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.959431 (E_RNA) where: Base-Base interactions energy: -514.808 where: short stacking energy: -202.749 Base-Backbone interact. energy: -1.010 local terms energy: -205.141224 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -54.905 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -739.685602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.685602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.936489 (E_RNA) where: Base-Base interactions energy: -517.950 where: short stacking energy: -222.336 Base-Backbone interact. energy: -0.316 local terms energy: -221.670749 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -61.677 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -660.428849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.428849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.793844 (E_RNA) where: Base-Base interactions energy: -477.656 where: short stacking energy: -192.149 Base-Backbone interact. energy: -0.826 local terms energy: -182.311873 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -47.074 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -656.899715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.899715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.280607 (E_RNA) where: Base-Base interactions energy: -465.980 where: short stacking energy: -179.709 Base-Backbone interact. energy: -1.469 local terms energy: -189.831480 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -639.451618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.451618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.234208 (E_RNA) where: Base-Base interactions energy: -452.482 where: short stacking energy: -186.043 Base-Backbone interact. energy: -0.877 local terms energy: -186.875013 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -653.099722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.099722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.046235 (E_RNA) where: Base-Base interactions energy: -453.240 where: short stacking energy: -190.308 Base-Backbone interact. energy: -0.737 local terms energy: -202.069211 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -604.738565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.738565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.854107 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.324 local terms energy: -173.398538 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -552.290346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.290346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.298487 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.346 local terms energy: -157.714712 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 7.008 (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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -765.800318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.800318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.182673 (E_RNA) where: Base-Base interactions energy: -530.076 where: short stacking energy: -222.177 Base-Backbone interact. energy: -2.068 local terms energy: -234.038871 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -65.065 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: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -747.231505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.231505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.386588 (E_RNA) where: Base-Base interactions energy: -521.918 where: short stacking energy: -220.836 Base-Backbone interact. energy: -1.279 local terms energy: -224.190375 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -60.638 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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -734.848783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.848783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.035005 (E_RNA) where: Base-Base interactions energy: -512.179 where: short stacking energy: -219.132 Base-Backbone interact. energy: -0.295 local terms energy: -222.561871 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -62.834 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: 112 Temperature: 1.050000 Total energy: -712.437291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.437291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.863714 (E_RNA) where: Base-Base interactions energy: -512.151 where: short stacking energy: -202.642 Base-Backbone interact. energy: -1.748 local terms energy: -198.965424 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -47.758 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: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -666.059542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.059542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.462025 (E_RNA) where: Base-Base interactions energy: -468.824 where: short stacking energy: -189.525 Base-Backbone interact. energy: -0.328 local terms energy: -197.310173 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -53.299 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -669.185801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.185801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.840396 (E_RNA) where: Base-Base interactions energy: -475.357 where: short stacking energy: -200.446 Base-Backbone interact. energy: -1.333 local terms energy: -197.150450 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -617.391850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.391850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.913908 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -179.322 Base-Backbone interact. energy: -0.533 local terms energy: -176.355045 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -609.920872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.920872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.396939 (E_RNA) where: Base-Base interactions energy: -446.348 where: short stacking energy: -169.273 Base-Backbone interact. energy: -1.382 local terms energy: -162.667608 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -40.551 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: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -582.070114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.070114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212756 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.859 local terms energy: -174.898402 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 1.143 (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: 112 Temperature: 1.350000 Total energy: -591.955430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.955430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.695609 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -175.711 Base-Backbone interact. energy: 3.779 local terms energy: -171.628673 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -748.084764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.084764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.147032 (E_RNA) where: Base-Base interactions energy: -534.409 where: short stacking energy: -225.125 Base-Backbone interact. energy: -1.455 local terms energy: -212.282578 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -61.366 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: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -744.840396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.840396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.507006 (E_RNA) where: Base-Base interactions energy: -525.576 where: short stacking energy: -220.920 Base-Backbone interact. energy: -0.442 local terms energy: -219.488580 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -735.865721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.865721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.975192 (E_RNA) where: Base-Base interactions energy: -508.455 where: short stacking energy: -204.172 Base-Backbone interact. energy: -1.762 local terms energy: -225.758765 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -61.458 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: 113 Temperature: 1.050000 Total energy: -708.018432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.018432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.594089 (E_RNA) where: Base-Base interactions energy: -501.164 where: short stacking energy: -200.067 Base-Backbone interact. energy: 1.751 local terms energy: -209.181691 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -666.684224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.684224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.755919 (E_RNA) where: Base-Base interactions energy: -472.555 where: short stacking energy: -195.633 Base-Backbone interact. energy: -2.172 local terms energy: -192.029179 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -43.609 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -676.858993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.858993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.427570 (E_RNA) where: Base-Base interactions energy: -477.613 where: short stacking energy: -201.465 Base-Backbone interact. energy: -0.002 local terms energy: -199.812174 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -636.155543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.155543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.738293 (E_RNA) where: Base-Base interactions energy: -461.468 where: short stacking energy: -182.590 Base-Backbone interact. energy: -2.913 local terms energy: -172.357360 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -625.401927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.401927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.318062 (E_RNA) where: Base-Base interactions energy: -433.454 where: short stacking energy: -176.705 Base-Backbone interact. energy: -2.301 local terms energy: -190.562918 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -590.816883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.816883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.415652 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -168.325 Base-Backbone interact. energy: -1.073 local terms energy: -162.866871 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -33.802 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: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -568.309956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.989032 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -171.551 Base-Backbone interact. energy: 2.294 local terms energy: -168.834890 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -768.005062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.005062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.426875 (E_RNA) where: Base-Base interactions energy: -545.438 where: short stacking energy: -231.800 Base-Backbone interact. energy: -0.305 local terms energy: -222.683852 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 0.422 (S_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: 114 Temperature: 0.950000 Total energy: -737.375425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.375425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.621818 (E_RNA) where: Base-Base interactions energy: -517.573 where: short stacking energy: -212.492 Base-Backbone interact. energy: -0.628 local terms energy: -219.420850 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -61.291 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -742.245310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.245310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.842710 (E_RNA) where: Base-Base interactions energy: -512.042 where: short stacking energy: -222.706 Base-Backbone interact. energy: -0.934 local terms energy: -229.866016 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -703.583593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.583593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.194781 (E_RNA) where: Base-Base interactions energy: -496.897 where: short stacking energy: -197.465 Base-Backbone interact. energy: -1.052 local terms energy: -208.246322 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -689.944361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.944361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.089977 (E_RNA) where: Base-Base interactions energy: -489.890 where: short stacking energy: -209.177 Base-Backbone interact. energy: -0.480 local terms energy: -199.719091 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -58.438 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: 114 Temperature: 1.150000 Total energy: -651.910128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.910128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.625568 (E_RNA) where: Base-Base interactions energy: -453.493 where: short stacking energy: -193.622 Base-Backbone interact. energy: -0.579 local terms energy: -198.554020 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -638.574139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.574139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.138851 (E_RNA) where: Base-Base interactions energy: -449.023 where: short stacking energy: -184.930 Base-Backbone interact. energy: -1.911 local terms energy: -188.205422 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -43.363 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -654.136807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.136807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.589068 (E_RNA) where: Base-Base interactions energy: -457.203 where: short stacking energy: -194.297 Base-Backbone interact. energy: -0.578 local terms energy: -196.807191 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -55.113 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: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -606.050310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.050310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.197457 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -176.104 Base-Backbone interact. energy: -0.385 local terms energy: -172.494004 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -581.848030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.069183 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -175.536 Base-Backbone interact. energy: -0.229 local terms energy: -160.056541 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -39.074 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -786.231042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.231042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.940714 (E_RNA) where: Base-Base interactions energy: -547.936 where: short stacking energy: -241.606 Base-Backbone interact. energy: -1.801 local terms energy: -237.203412 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -63.201 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -731.767912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.767912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.501978 (E_RNA) where: Base-Base interactions energy: -517.073 where: short stacking energy: -217.126 Base-Backbone interact. energy: -0.515 local terms energy: -214.914040 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 0.734 (S_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: 115 Temperature: 1.000000 Total energy: -725.253767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.253767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.601711 (E_RNA) where: Base-Base interactions energy: -506.417 where: short stacking energy: -220.665 Base-Backbone interact. energy: -0.656 local terms energy: -218.528030 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -63.686 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: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -707.741419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.741419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.055875 (E_RNA) where: Base-Base interactions energy: -494.707 where: short stacking energy: -210.532 Base-Backbone interact. energy: 2.803 local terms energy: -217.151496 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -680.954088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.954088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.558743 (E_RNA) where: Base-Base interactions energy: -476.433 where: short stacking energy: -187.522 Base-Backbone interact. energy: -1.613 local terms energy: -203.512207 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -647.803213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.803213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.943139 (E_RNA) where: Base-Base interactions energy: -462.475 where: short stacking energy: -197.551 Base-Backbone interact. energy: -2.375 local terms energy: -183.092684 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -47.223 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: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -663.868261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.868261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.584088 (E_RNA) where: Base-Base interactions energy: -468.059 where: short stacking energy: -195.641 Base-Backbone interact. energy: -1.789 local terms energy: -194.736401 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -631.650784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.650784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.182672 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -178.570 Base-Backbone interact. energy: -1.724 local terms energy: -200.669376 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -617.578258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.578258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.729725 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -179.813 Base-Backbone interact. energy: -0.423 local terms energy: -169.035282 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -583.538835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.538835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224962 (E_RNA) where: Base-Base interactions energy: -420.448 where: short stacking energy: -175.459 Base-Backbone interact. energy: -0.321 local terms energy: -164.455733 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -755.929836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.929836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.152666 (E_RNA) where: Base-Base interactions energy: -542.032 where: short stacking energy: -213.650 Base-Backbone interact. energy: -0.822 local terms energy: -213.299609 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -54.590 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: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -735.016951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.016951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.979405 (E_RNA) where: Base-Base interactions energy: -511.382 where: short stacking energy: -214.948 Base-Backbone interact. energy: -2.638 local terms energy: -221.959329 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 0.962 (S_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: 116 Temperature: 1.000000 Total energy: -739.597696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.597696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.063615 (E_RNA) where: Base-Base interactions energy: -519.671 where: short stacking energy: -226.161 Base-Backbone interact. energy: -2.639 local terms energy: -217.753307 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -702.170396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.170396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.761899 (E_RNA) where: Base-Base interactions energy: -496.535 where: short stacking energy: -216.471 Base-Backbone interact. energy: -0.522 local terms energy: -206.705053 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -668.610053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.610053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.161250 (E_RNA) where: Base-Base interactions energy: -472.363 where: short stacking energy: -193.287 Base-Backbone interact. energy: 2.700 local terms energy: -199.497890 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -657.137137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.137137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.362980 (E_RNA) where: Base-Base interactions energy: -465.540 where: short stacking energy: -181.079 Base-Backbone interact. energy: -0.623 local terms energy: -191.199375 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -51.207 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: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -644.210038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.210038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.691698 (E_RNA) where: Base-Base interactions energy: -453.356 where: short stacking energy: -180.630 Base-Backbone interact. energy: -1.645 local terms energy: -189.689924 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -613.684608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.684608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.219220 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -182.450 Base-Backbone interact. energy: 0.641 local terms energy: -178.165585 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -620.358586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.358586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.724989 (E_RNA) where: Base-Base interactions energy: -438.181 where: short stacking energy: -177.219 Base-Backbone interact. energy: -0.091 local terms energy: -183.452716 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -578.727184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.727184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.585621 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -158.495 Base-Backbone interact. energy: 0.551 local terms energy: -166.893698 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -760.825476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.825476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.080200 (E_RNA) where: Base-Base interactions energy: -542.017 where: short stacking energy: -225.889 Base-Backbone interact. energy: -1.583 local terms energy: -217.479931 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -57.800 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -751.074129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.074129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.559405 (E_RNA) where: Base-Base interactions energy: -522.222 where: short stacking energy: -240.583 Base-Backbone interact. energy: -0.725 local terms energy: -228.612862 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -737.325837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.325837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.879004 (E_RNA) where: Base-Base interactions energy: -520.458 where: short stacking energy: -223.476 Base-Backbone interact. energy: -2.987 local terms energy: -214.434776 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -697.249236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.249236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.770482 (E_RNA) where: Base-Base interactions energy: -481.226 where: short stacking energy: -213.350 Base-Backbone interact. energy: -0.193 local terms energy: -217.351611 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. 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: -682.743638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.743638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.144973 (E_RNA) where: Base-Base interactions energy: -501.882 where: short stacking energy: -202.618 Base-Backbone interact. energy: -0.078 local terms energy: -181.184147 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -657.757279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.757279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.826065 (E_RNA) where: Base-Base interactions energy: -462.182 where: short stacking energy: -189.391 Base-Backbone interact. energy: -0.991 local terms energy: -195.652264 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -654.542718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.542718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.152045 (E_RNA) where: Base-Base interactions energy: -460.945 where: short stacking energy: -193.332 Base-Backbone interact. energy: -2.452 local terms energy: -191.754666 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -622.782684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.782684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.126457 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -179.633 Base-Backbone interact. energy: -0.474 local terms energy: -184.055459 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -52.220 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -614.822037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.822037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.197380 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.475 local terms energy: -184.531034 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -592.719331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.719331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.641268 (E_RNA) where: Base-Base interactions energy: -423.303 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.470 local terms energy: -169.868044 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -768.388438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.388438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.696048 (E_RNA) where: Base-Base interactions energy: -543.620 where: short stacking energy: -236.486 Base-Backbone interact. energy: -0.034 local terms energy: -225.041495 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -69.085 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -751.146034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.146034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.511410 (E_RNA) where: Base-Base interactions energy: -520.819 where: short stacking energy: -226.151 Base-Backbone interact. energy: -0.207 local terms energy: -230.485707 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -67.977 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -736.666169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.666169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.976407 (E_RNA) where: Base-Base interactions energy: -516.801 where: short stacking energy: -220.727 Base-Backbone interact. energy: -1.308 local terms energy: -218.867251 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -61.262 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: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -691.371322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.371322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.549954 (E_RNA) where: Base-Base interactions energy: -469.415 where: short stacking energy: -210.207 Base-Backbone interact. energy: -0.896 local terms energy: -221.239179 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -54.942 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -704.733186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.733186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.055444 (E_RNA) where: Base-Base interactions energy: -506.191 where: short stacking energy: -211.601 Base-Backbone interact. energy: -0.623 local terms energy: -198.241176 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -52.697 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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -658.060015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.060015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.419860 (E_RNA) where: Base-Base interactions energy: -460.383 where: short stacking energy: -203.865 Base-Backbone interact. energy: -1.468 local terms energy: -196.569089 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -53.240 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: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -646.222147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.222147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.971850 (E_RNA) where: Base-Base interactions energy: -457.071 where: short stacking energy: -195.863 Base-Backbone interact. energy: -1.740 local terms energy: -189.160936 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -631.488143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.488143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.268660 (E_RNA) where: Base-Base interactions energy: -445.264 where: short stacking energy: -171.895 Base-Backbone interact. energy: -1.647 local terms energy: -185.357793 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -612.818633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.818633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.007135 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -170.713 Base-Backbone interact. energy: 0.399 local terms energy: -186.547852 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -44.733 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -578.702775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.702775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.472707 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -169.086 Base-Backbone interact. energy: 0.959 local terms energy: -165.825460 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -762.945518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.945518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.243054 (E_RNA) where: Base-Base interactions energy: -518.723 where: short stacking energy: -233.836 Base-Backbone interact. energy: -0.701 local terms energy: -243.818847 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -64.382 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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -723.658258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.658258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.728460 (E_RNA) where: Base-Base interactions energy: -500.309 where: short stacking energy: -213.528 Base-Backbone interact. energy: -0.714 local terms energy: -222.705316 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -62.832 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -725.288179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.288179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.635388 (E_RNA) where: Base-Base interactions energy: -512.937 where: short stacking energy: -229.632 Base-Backbone interact. energy: -2.643 local terms energy: -210.055562 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -59.229 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: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -694.973034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.973034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.608442 (E_RNA) where: Base-Base interactions energy: -495.881 where: short stacking energy: -213.933 Base-Backbone interact. energy: -0.519 local terms energy: -199.209080 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -696.427696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.427696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.594332 (E_RNA) where: Base-Base interactions energy: -493.047 where: short stacking energy: -214.855 Base-Backbone interact. energy: -0.972 local terms energy: -203.575561 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -688.804200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.804200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.601774 (E_RNA) where: Base-Base interactions energy: -505.935 where: short stacking energy: -215.732 Base-Backbone interact. energy: 0.323 local terms energy: -183.989781 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -58.993 Dist. restrs. and SS energy: 0.798 (S_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: -632.703466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.703466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.967420 (E_RNA) where: Base-Base interactions energy: -456.237 where: short stacking energy: -184.092 Base-Backbone interact. energy: -0.841 local terms energy: -175.890302 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -39.803 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -634.593673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.593673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.307062 (E_RNA) where: Base-Base interactions energy: -444.634 where: short stacking energy: -180.081 Base-Backbone interact. energy: -0.256 local terms energy: -190.416370 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -54.950 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -607.766438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.766438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881496 (E_RNA) where: Base-Base interactions energy: -434.319 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.638 local terms energy: -172.924170 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -46.197 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -578.712000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.712000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114730 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -167.470 Base-Backbone interact. energy: -1.750 local terms energy: -152.963524 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -737.224859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.224859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.699643 (E_RNA) where: Base-Base interactions energy: -511.115 where: short stacking energy: -219.386 Base-Backbone interact. energy: -1.351 local terms energy: -225.234170 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -55.829 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: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -740.579468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.579468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.601283 (E_RNA) where: Base-Base interactions energy: -518.376 where: short stacking energy: -224.971 Base-Backbone interact. energy: -0.484 local terms energy: -221.740677 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -59.794 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -720.568856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.568856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.328534 (E_RNA) where: Base-Base interactions energy: -503.922 where: short stacking energy: -218.237 Base-Backbone interact. energy: -2.671 local terms energy: -214.736027 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -706.197082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.197082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.707413 (E_RNA) where: Base-Base interactions energy: -489.286 where: short stacking energy: -210.654 Base-Backbone interact. energy: -1.138 local terms energy: -216.283088 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -63.860 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -682.421246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.421246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.476939 (E_RNA) where: Base-Base interactions energy: -484.653 where: short stacking energy: -206.763 Base-Backbone interact. energy: -1.663 local terms energy: -197.161170 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -675.000502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.000502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.070228 (E_RNA) where: Base-Base interactions energy: -466.699 where: short stacking energy: -201.675 Base-Backbone interact. energy: -1.839 local terms energy: -207.532671 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 1.070 (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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -647.877867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.877867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.095157 (E_RNA) where: Base-Base interactions energy: -454.123 where: short stacking energy: -185.530 Base-Backbone interact. energy: -0.440 local terms energy: -193.532123 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -57.221 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: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -623.618925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.618925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.498355 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -183.669 Base-Backbone interact. energy: -0.104 local terms energy: -199.195071 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -616.012459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.012459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.905909 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -179.771 Base-Backbone interact. energy: -0.707 local terms energy: -196.243167 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -564.417561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.417561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.916965 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.151 local terms energy: -146.183070 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -730.920772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.920772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.079245 (E_RNA) where: Base-Base interactions energy: -508.867 where: short stacking energy: -220.340 Base-Backbone interact. energy: -0.135 local terms energy: -222.076762 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -65.004 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: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -744.747626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.747626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.574496 (E_RNA) where: Base-Base interactions energy: -522.499 where: short stacking energy: -217.465 Base-Backbone interact. energy: 0.901 local terms energy: -223.977172 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -57.741 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -738.040624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.040624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.002074 (E_RNA) where: Base-Base interactions energy: -537.592 where: short stacking energy: -207.312 Base-Backbone interact. energy: -0.114 local terms energy: -201.296793 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -692.408049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.408049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.207564 (E_RNA) where: Base-Base interactions energy: -485.556 where: short stacking energy: -218.002 Base-Backbone interact. energy: -0.197 local terms energy: -207.454420 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -681.034596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.034596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.761203 (E_RNA) where: Base-Base interactions energy: -476.571 where: short stacking energy: -189.343 Base-Backbone interact. energy: -1.206 local terms energy: -203.983909 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -665.698123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.698123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.140089 (E_RNA) where: Base-Base interactions energy: -471.383 where: short stacking energy: -206.659 Base-Backbone interact. energy: -0.853 local terms energy: -193.904618 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -651.302776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.302776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.392456 (E_RNA) where: Base-Base interactions energy: -464.397 where: short stacking energy: -176.461 Base-Backbone interact. energy: 1.032 local terms energy: -188.027545 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -53.770 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: 121 Temperature: 1.250000 Total energy: -622.981568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.981568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.721778 (E_RNA) where: Base-Base interactions energy: -447.119 where: short stacking energy: -175.000 Base-Backbone interact. energy: -1.168 local terms energy: -175.434371 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -605.135016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.721509 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -179.966 Base-Backbone interact. energy: 0.150 local terms energy: -178.784975 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -551.684997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.684997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712798 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.092 local terms energy: -132.614508 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -769.479355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.479355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.168186 (E_RNA) where: Base-Base interactions energy: -548.918 where: short stacking energy: -234.004 Base-Backbone interact. energy: -0.729 local terms energy: -220.521648 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -732.874646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.874646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.949302 (E_RNA) where: Base-Base interactions energy: -519.234 where: short stacking energy: -229.890 Base-Backbone interact. energy: -0.477 local terms energy: -213.238501 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -62.898 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -745.719501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.719501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.713030 (E_RNA) where: Base-Base interactions energy: -539.818 where: short stacking energy: -213.689 Base-Backbone interact. energy: -1.729 local terms energy: -205.165412 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -61.828 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -690.352090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.352090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.764150 (E_RNA) where: Base-Base interactions energy: -472.259 where: short stacking energy: -211.082 Base-Backbone interact. energy: -0.274 local terms energy: -218.230960 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -62.475 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -697.491615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.491615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.712584 (E_RNA) where: Base-Base interactions energy: -501.611 where: short stacking energy: -199.693 Base-Backbone interact. energy: -0.365 local terms energy: -195.737215 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -56.683 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -680.026977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.026977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.821341 (E_RNA) where: Base-Base interactions energy: -481.516 where: short stacking energy: -205.047 Base-Backbone interact. energy: -0.444 local terms energy: -198.861444 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -54.633 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -688.109972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.109972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.418172 (E_RNA) where: Base-Base interactions energy: -471.232 where: short stacking energy: -193.423 Base-Backbone interact. energy: -1.040 local terms energy: -216.146622 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -59.588 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: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -623.442999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.442999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.084161 (E_RNA) where: Base-Base interactions energy: -439.539 where: short stacking energy: -174.644 Base-Backbone interact. energy: -1.730 local terms energy: -182.814345 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -587.615625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332964 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.220 local terms energy: -177.555449 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -589.989835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308360 (E_RNA) where: Base-Base interactions energy: -396.221 where: short stacking energy: -160.541 Base-Backbone interact. energy: -1.466 local terms energy: -194.620645 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -755.904336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.904336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.925299 (E_RNA) where: Base-Base interactions energy: -512.767 where: short stacking energy: -229.696 Base-Backbone interact. energy: -2.628 local terms energy: -241.530372 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 1.021 (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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -742.176600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.176600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.726956 (E_RNA) where: Base-Base interactions energy: -517.328 where: short stacking energy: -231.321 Base-Backbone interact. energy: -2.673 local terms energy: -222.726487 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -64.088 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -723.122078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.122078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.864700 (E_RNA) where: Base-Base interactions energy: -501.318 where: short stacking energy: -212.550 Base-Backbone interact. energy: -0.744 local terms energy: -222.802306 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -57.402 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -704.308246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.308246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.900999 (E_RNA) where: Base-Base interactions energy: -479.679 where: short stacking energy: -210.753 Base-Backbone interact. energy: -0.434 local terms energy: -224.787765 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -55.516 Dist. restrs. and SS energy: 0.593 (S_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: 123 Temperature: 1.100000 Total energy: -679.696978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.696978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.299162 (E_RNA) where: Base-Base interactions energy: -482.293 where: short stacking energy: -193.432 Base-Backbone interact. energy: -0.870 local terms energy: -197.136280 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -662.865406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.865406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.717027 (E_RNA) where: Base-Base interactions energy: -467.996 where: short stacking energy: -192.378 Base-Backbone interact. energy: -2.229 local terms energy: -193.491776 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.852 (S_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: -635.887569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.887569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.202604 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -184.252 Base-Backbone interact. energy: -1.198 local terms energy: -187.827785 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -607.981362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.134650 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -189.479 Base-Backbone interact. energy: -2.021 local terms energy: -176.559186 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -619.984283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.984283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.725559 (E_RNA) where: Base-Base interactions energy: -438.862 where: short stacking energy: -186.516 Base-Backbone interact. energy: 0.219 local terms energy: -182.082603 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -579.578048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.032873 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -164.566 Base-Backbone interact. energy: -1.312 local terms energy: -160.387587 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.455 (S_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: 124 Temperature: 0.900000 Total energy: -755.208330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.208330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.916388 (E_RNA) where: Base-Base interactions energy: -531.277 where: short stacking energy: -230.356 Base-Backbone interact. energy: -0.465 local terms energy: -224.174028 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -749.874910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.874910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.069631 (E_RNA) where: Base-Base interactions energy: -528.637 where: short stacking energy: -225.639 Base-Backbone interact. energy: -1.161 local terms energy: -220.272033 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -59.962 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -714.428027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.428027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.836638 (E_RNA) where: Base-Base interactions energy: -504.216 where: short stacking energy: -213.886 Base-Backbone interact. energy: -0.188 local terms energy: -210.433209 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -59.832 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -707.823008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.823008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.473161 (E_RNA) where: Base-Base interactions energy: -499.169 where: short stacking energy: -217.032 Base-Backbone interact. energy: -1.747 local terms energy: -209.557681 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -705.411596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.411596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.626580 (E_RNA) where: Base-Base interactions energy: -502.376 where: short stacking energy: -199.630 Base-Backbone interact. energy: -1.838 local terms energy: -201.412491 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -57.240 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -660.390688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.390688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.844795 (E_RNA) where: Base-Base interactions energy: -480.810 where: short stacking energy: -196.438 Base-Backbone interact. energy: -2.750 local terms energy: -177.285249 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -630.070330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.070330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.509914 (E_RNA) where: Base-Base interactions energy: -441.128 where: short stacking energy: -185.970 Base-Backbone interact. energy: -0.373 local terms energy: -195.008442 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -615.469223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.469223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.121924 (E_RNA) where: Base-Base interactions energy: -446.755 where: short stacking energy: -189.785 Base-Backbone interact. energy: -0.013 local terms energy: -170.354015 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -606.482010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.482010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660852 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -181.533 Base-Backbone interact. energy: 0.952 local terms energy: -182.282351 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -585.577132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.016111 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -171.666 Base-Backbone interact. energy: 0.943 local terms energy: -161.332571 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -737.080357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.080357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.402487 (E_RNA) where: Base-Base interactions energy: -512.982 where: short stacking energy: -212.393 Base-Backbone interact. energy: -3.435 local terms energy: -221.985421 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -54.099 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -753.247381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.247381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.742287 (E_RNA) where: Base-Base interactions energy: -525.861 where: short stacking energy: -228.070 Base-Backbone interact. energy: 0.734 local terms energy: -228.615319 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -722.760885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.760885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.520569 (E_RNA) where: Base-Base interactions energy: -517.678 where: short stacking energy: -215.018 Base-Backbone interact. energy: -1.356 local terms energy: -204.486302 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -58.210 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -701.587358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.587358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.087615 (E_RNA) where: Base-Base interactions energy: -489.125 where: short stacking energy: -211.310 Base-Backbone interact. energy: -1.343 local terms energy: -211.620036 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -57.092 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -699.946877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.946877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.728682 (E_RNA) where: Base-Base interactions energy: -486.547 where: short stacking energy: -196.749 Base-Backbone interact. energy: -0.272 local terms energy: -213.909848 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -666.458958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.458958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.989481 (E_RNA) where: Base-Base interactions energy: -468.401 where: short stacking energy: -193.527 Base-Backbone interact. energy: -1.425 local terms energy: -197.163536 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: 0.531 (S_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: 125 Temperature: 1.200000 Total energy: -659.236234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.236234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.652808 (E_RNA) where: Base-Base interactions energy: -470.894 where: short stacking energy: -176.278 Base-Backbone interact. energy: -1.182 local terms energy: -187.577283 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -46.774 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: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -599.848478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.848478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.547350 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -175.456 Base-Backbone interact. energy: -1.915 local terms energy: -173.284703 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -616.348791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.348791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.802546 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -186.722 Base-Backbone interact. energy: -1.796 local terms energy: -191.012447 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -588.976759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.976759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172311 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -159.403 Base-Backbone interact. energy: 1.559 local terms energy: -177.229389 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -753.913655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.913655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.198161 (E_RNA) where: Base-Base interactions energy: -527.850 where: short stacking energy: -211.100 Base-Backbone interact. energy: -0.973 local terms energy: -225.375174 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -57.242 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: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -734.266495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.266495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.804795 (E_RNA) where: Base-Base interactions energy: -512.480 where: short stacking energy: -220.251 Base-Backbone interact. energy: -0.868 local terms energy: -221.456170 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -60.859 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -724.515111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.515111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.950066 (E_RNA) where: Base-Base interactions energy: -506.068 where: short stacking energy: -200.730 Base-Backbone interact. energy: -0.440 local terms energy: -218.441817 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -696.142545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.142545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.918673 (E_RNA) where: Base-Base interactions energy: -486.792 where: short stacking energy: -207.255 Base-Backbone interact. energy: -2.320 local terms energy: -207.807296 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -55.796 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -709.001887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.001887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.552556 (E_RNA) where: Base-Base interactions energy: -499.308 where: short stacking energy: -218.219 Base-Backbone interact. energy: -0.752 local terms energy: -209.491832 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -661.733219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.733219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.084184 (E_RNA) where: Base-Base interactions energy: -464.546 where: short stacking energy: -190.501 Base-Backbone interact. energy: 4.228 local terms energy: -201.765952 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -47.985 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: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -652.405679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.405679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.834951 (E_RNA) where: Base-Base interactions energy: -467.160 where: short stacking energy: -192.246 Base-Backbone interact. energy: -1.309 local terms energy: -185.365980 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -645.505242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.505242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.824173 (E_RNA) where: Base-Base interactions energy: -459.324 where: short stacking energy: -192.512 Base-Backbone interact. energy: 0.684 local terms energy: -187.183509 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -53.593 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -602.526372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.526372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.138255 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -184.448 Base-Backbone interact. energy: -0.811 local terms energy: -166.468654 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -595.589204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203626 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -176.518 Base-Backbone interact. energy: -1.942 local terms energy: -163.831262 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.614 (S_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: 127 Temperature: 0.900000 Total energy: -772.321460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.321460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.710798 (E_RNA) where: Base-Base interactions energy: -541.047 where: short stacking energy: -231.534 Base-Backbone interact. energy: 0.853 local terms energy: -232.516307 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -66.041 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: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -755.823119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.030914 (E_RNA) where: Base-Base interactions energy: -527.357 where: short stacking energy: -241.412 Base-Backbone interact. energy: -0.407 local terms energy: -228.267281 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -67.824 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -732.548000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.548000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.034110 (E_RNA) where: Base-Base interactions energy: -507.903 where: short stacking energy: -226.218 Base-Backbone interact. energy: -0.236 local terms energy: -224.895292 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -67.086 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -707.157009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.157009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.619597 (E_RNA) where: Base-Base interactions energy: -509.044 where: short stacking energy: -210.397 Base-Backbone interact. energy: -0.559 local terms energy: -198.016470 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -54.474 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: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -679.540483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.540483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.225196 (E_RNA) where: Base-Base interactions energy: -467.250 where: short stacking energy: -192.797 Base-Backbone interact. energy: 0.298 local terms energy: -213.272935 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -58.950 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -666.173733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.173733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.567324 (E_RNA) where: Base-Base interactions energy: -457.327 where: short stacking energy: -191.207 Base-Backbone interact. energy: -1.503 local terms energy: -207.737656 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -49.163 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -656.699406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.699406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.021201 (E_RNA) where: Base-Base interactions energy: -477.855 where: short stacking energy: -189.783 Base-Backbone interact. energy: -0.387 local terms energy: -178.779957 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.387 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -640.260889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.260889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.246380 (E_RNA) where: Base-Base interactions energy: -438.992 where: short stacking energy: -177.018 Base-Backbone interact. energy: -1.222 local terms energy: -201.033183 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.985 (S_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: 127 Temperature: 1.300000 Total energy: -602.297822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.297822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724857 (E_RNA) where: Base-Base interactions energy: -418.411 where: short stacking energy: -178.674 Base-Backbone interact. energy: -0.231 local terms energy: -184.082332 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -45.155 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -576.685135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330874 (E_RNA) where: Base-Base interactions energy: -416.914 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.443 local terms energy: -159.973390 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -767.531545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.531545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.601849 (E_RNA) where: Base-Base interactions energy: -535.522 where: short stacking energy: -225.342 Base-Backbone interact. energy: -1.754 local terms energy: -230.326100 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -65.355 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: 128 Temperature: 0.950000 Total energy: -761.673979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.673979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.043220 (E_RNA) where: Base-Base interactions energy: -544.446 where: short stacking energy: -235.594 Base-Backbone interact. energy: -2.569 local terms energy: -215.028222 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -63.438 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -729.048939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.048939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.184079 (E_RNA) where: Base-Base interactions energy: -516.412 where: short stacking energy: -227.021 Base-Backbone interact. energy: -1.005 local terms energy: -211.767467 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -63.293 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -723.969933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.969933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.575476 (E_RNA) where: Base-Base interactions energy: -498.075 where: short stacking energy: -206.201 Base-Backbone interact. energy: -1.855 local terms energy: -224.645767 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -57.822 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -691.289010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.289010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.838520 (E_RNA) where: Base-Base interactions energy: -493.002 where: short stacking energy: -198.327 Base-Backbone interact. energy: -1.752 local terms energy: -197.084540 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -55.333 Dist. restrs. and SS energy: 0.550 (S_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: 128 Temperature: 1.150000 Total energy: -660.995819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.995819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.171319 (E_RNA) where: Base-Base interactions energy: -463.400 where: short stacking energy: -187.885 Base-Backbone interact. energy: -0.572 local terms energy: -197.199664 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -51.809 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: 128 Temperature: 1.200000 Total energy: -655.439949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.439949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.217467 (E_RNA) where: Base-Base interactions energy: -470.559 where: short stacking energy: -205.430 Base-Backbone interact. energy: -0.935 local terms energy: -184.723885 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -631.804547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.804547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.530270 (E_RNA) where: Base-Base interactions energy: -447.261 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.307 local terms energy: -184.961986 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.726 (S_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: 128 Temperature: 1.300000 Total energy: -638.024175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.024175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.521336 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -173.949 Base-Backbone interact. energy: -2.199 local terms energy: -194.775525 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -43.850 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -604.636731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.636731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266678 (E_RNA) where: Base-Base interactions energy: -442.915 where: short stacking energy: -168.152 Base-Backbone interact. energy: 0.878 local terms energy: -163.230009 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.630 (S_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: 129 Temperature: 0.900000 Total energy: -763.419297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.419297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.581508 (E_RNA) where: Base-Base interactions energy: -546.674 where: short stacking energy: -227.406 Base-Backbone interact. energy: -1.517 local terms energy: -215.391272 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -65.263 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -758.864012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.864012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.064391 (E_RNA) where: Base-Base interactions energy: -538.624 where: short stacking energy: -228.561 Base-Backbone interact. energy: -1.857 local terms energy: -218.583345 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -59.987 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -740.602601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.602601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.986460 (E_RNA) where: Base-Base interactions energy: -514.408 where: short stacking energy: -230.467 Base-Backbone interact. energy: -1.599 local terms energy: -224.980119 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -703.581177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.581177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.221365 (E_RNA) where: Base-Base interactions energy: -496.205 where: short stacking energy: -207.411 Base-Backbone interact. energy: 2.292 local terms energy: -210.308986 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -698.051740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.051740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.417218 (E_RNA) where: Base-Base interactions energy: -499.247 where: short stacking energy: -203.402 Base-Backbone interact. energy: -1.695 local terms energy: -197.475335 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -57.924 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: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -666.734431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.734431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.244852 (E_RNA) where: Base-Base interactions energy: -477.566 where: short stacking energy: -187.340 Base-Backbone interact. energy: -1.394 local terms energy: -188.284640 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -50.998 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -626.136180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.136180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.552087 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -185.636 Base-Backbone interact. energy: 0.181 local terms energy: -185.653028 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 1.416 (S_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: 129 Temperature: 1.250000 Total energy: -641.143198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.143198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.841510 (E_RNA) where: Base-Base interactions energy: -453.485 where: short stacking energy: -191.397 Base-Backbone interact. energy: -0.574 local terms energy: -187.783409 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -635.426232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.426232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.627252 (E_RNA) where: Base-Base interactions energy: -449.010 where: short stacking energy: -193.461 Base-Backbone interact. energy: -0.868 local terms energy: -193.749015 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 8.201 (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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -585.999770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885991 (E_RNA) where: Base-Base interactions energy: -395.457 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.600 local terms energy: -190.829280 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -775.828681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.828681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.860213 (E_RNA) where: Base-Base interactions energy: -539.852 where: short stacking energy: -223.989 Base-Backbone interact. energy: -1.182 local terms energy: -234.825810 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -63.413 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: 130 Temperature: 0.950000 Total energy: -754.023065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.023065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.603619 (E_RNA) where: Base-Base interactions energy: -534.558 where: short stacking energy: -235.380 Base-Backbone interact. energy: -1.255 local terms energy: -218.790320 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -65.217 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -727.400636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.400636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.152919 (E_RNA) where: Base-Base interactions energy: -509.525 where: short stacking energy: -222.484 Base-Backbone interact. energy: -0.510 local terms energy: -218.117871 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -727.981647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.981647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.824935 (E_RNA) where: Base-Base interactions energy: -524.086 where: short stacking energy: -213.084 Base-Backbone interact. energy: -1.415 local terms energy: -205.324507 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -714.394934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.394934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.454408 (E_RNA) where: Base-Base interactions energy: -500.583 where: short stacking energy: -220.980 Base-Backbone interact. energy: -0.689 local terms energy: -214.182687 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -658.388909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.388909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.775283 (E_RNA) where: Base-Base interactions energy: -463.059 where: short stacking energy: -196.199 Base-Backbone interact. energy: -0.610 local terms energy: -197.106566 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -654.299617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.299617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.650478 (E_RNA) where: Base-Base interactions energy: -450.704 where: short stacking energy: -199.306 Base-Backbone interact. energy: -0.891 local terms energy: -203.055568 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -56.696 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -649.094134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.094134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.301889 (E_RNA) where: Base-Base interactions energy: -463.850 where: short stacking energy: -179.955 Base-Backbone interact. energy: -0.796 local terms energy: -185.656704 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -599.260474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.260474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.720965 (E_RNA) where: Base-Base interactions energy: -440.777 where: short stacking energy: -167.710 Base-Backbone interact. energy: 0.307 local terms energy: -159.250937 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -43.677 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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -607.354024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.354024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.799295 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -179.640 Base-Backbone interact. energy: -0.330 local terms energy: -163.111517 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -44.907 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -769.660216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.660216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.817452 (E_RNA) where: Base-Base interactions energy: -535.505 where: short stacking energy: -231.675 Base-Backbone interact. energy: -0.657 local terms energy: -233.655141 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -65.408 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: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -750.072983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.072983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.461202 (E_RNA) where: Base-Base interactions energy: -529.733 where: short stacking energy: -230.685 Base-Backbone interact. energy: -0.230 local terms energy: -220.497953 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -64.914 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: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -734.528982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.528982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.741088 (E_RNA) where: Base-Base interactions energy: -526.755 where: short stacking energy: -225.077 Base-Backbone interact. energy: -0.895 local terms energy: -207.090849 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -64.373 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: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -735.811832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.811832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.111173 (E_RNA) where: Base-Base interactions energy: -516.860 where: short stacking energy: -224.112 Base-Backbone interact. energy: -1.974 local terms energy: -217.276383 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -59.769 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -690.760678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.760678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.325913 (E_RNA) where: Base-Base interactions energy: -491.678 where: short stacking energy: -208.219 Base-Backbone interact. energy: 1.080 local terms energy: -200.727227 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -55.831 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -629.098060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.098060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.561927 (E_RNA) where: Base-Base interactions energy: -432.663 where: short stacking energy: -182.851 Base-Backbone interact. energy: -1.698 local terms energy: -195.201021 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -47.794 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: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -664.632016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.632016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.133478 (E_RNA) where: Base-Base interactions energy: -456.171 where: short stacking energy: -189.517 Base-Backbone interact. energy: -0.604 local terms energy: -208.358107 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -623.564140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.564140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.154035 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -162.779 Base-Backbone interact. energy: -1.749 local terms energy: -185.882809 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -45.340 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -603.048176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.048176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.492034 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -174.587 Base-Backbone interact. energy: -0.752 local terms energy: -165.919053 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -589.669113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.669113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.401495 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -182.224 Base-Backbone interact. energy: -0.634 local terms energy: -155.561145 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.732 (S_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: -765.452428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.452428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.597819 (E_RNA) where: Base-Base interactions energy: -538.002 where: short stacking energy: -232.042 Base-Backbone interact. energy: -1.768 local terms energy: -225.827660 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -65.044 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -760.037647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.037647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.386523 (E_RNA) where: Base-Base interactions energy: -531.332 where: short stacking energy: -233.716 Base-Backbone interact. energy: -3.175 local terms energy: -225.879260 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -64.807 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -731.157840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.157840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.155830 (E_RNA) where: Base-Base interactions energy: -509.796 where: short stacking energy: -225.450 Base-Backbone interact. energy: -1.917 local terms energy: -220.442576 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -690.779942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.779942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.257132 (E_RNA) where: Base-Base interactions energy: -474.498 where: short stacking energy: -210.064 Base-Backbone interact. energy: -0.320 local terms energy: -216.439434 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -64.363 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -686.672766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.672766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.295027 (E_RNA) where: Base-Base interactions energy: -483.929 where: short stacking energy: -196.471 Base-Backbone interact. energy: -1.206 local terms energy: -202.159519 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -653.404935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.404935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.894685 (E_RNA) where: Base-Base interactions energy: -467.208 where: short stacking energy: -185.892 Base-Backbone interact. energy: -2.199 local terms energy: -184.487263 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.549 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: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -635.482480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.482480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.186705 (E_RNA) where: Base-Base interactions energy: -451.427 where: short stacking energy: -182.954 Base-Backbone interact. energy: -0.377 local terms energy: -184.383012 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -617.625476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.625476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.004417 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -186.376 Base-Backbone interact. energy: 1.760 local terms energy: -182.568022 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -43.019 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: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -561.031427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.031427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.046300 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.475 local terms energy: -165.295293 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 1.015 (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: 132 Temperature: 1.350000 Total energy: -586.817595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804624 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.200 local terms energy: -165.098244 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -776.569970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.569970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.939477 (E_RNA) where: Base-Base interactions energy: -544.419 where: short stacking energy: -237.606 Base-Backbone interact. energy: -1.499 local terms energy: -231.021828 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 0.370 (S_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: 133 Temperature: 0.950000 Total energy: -760.150645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.150645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.316794 (E_RNA) where: Base-Base interactions energy: -527.991 where: short stacking energy: -236.130 Base-Backbone interact. energy: -1.925 local terms energy: -230.400842 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -70.297 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: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -726.648194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.648194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.168521 (E_RNA) where: Base-Base interactions energy: -516.520 where: short stacking energy: -227.837 Base-Backbone interact. energy: 0.755 local terms energy: -211.403669 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -692.318635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.318635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.113902 (E_RNA) where: Base-Base interactions energy: -496.082 where: short stacking energy: -216.779 Base-Backbone interact. energy: -1.493 local terms energy: -196.538878 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -697.506691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.506691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.210433 (E_RNA) where: Base-Base interactions energy: -485.705 where: short stacking energy: -196.690 Base-Backbone interact. energy: -1.867 local terms energy: -210.638895 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -655.273209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.273209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.014402 (E_RNA) where: Base-Base interactions energy: -467.403 where: short stacking energy: -190.912 Base-Backbone interact. energy: -0.268 local terms energy: -188.343066 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -629.583493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.583493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.878638 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -177.021 Base-Backbone interact. energy: -1.118 local terms energy: -185.721565 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -45.802 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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -617.682233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.682233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.135396 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -180.911 Base-Backbone interact. energy: -0.219 local terms energy: -193.671673 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -581.562341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.336742 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -164.019 Base-Backbone interact. energy: -1.483 local terms energy: -174.568511 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -587.220288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.545723 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.455 local terms energy: -169.117533 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -747.786862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.786862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.229182 (E_RNA) where: Base-Base interactions energy: -521.611 where: short stacking energy: -228.648 Base-Backbone interact. energy: -0.910 local terms energy: -225.708674 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -758.869552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.869552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.041876 (E_RNA) where: Base-Base interactions energy: -518.765 where: short stacking energy: -207.823 Base-Backbone interact. energy: -2.591 local terms energy: -237.685691 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -62.068 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: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -715.812376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.812376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.986409 (E_RNA) where: Base-Base interactions energy: -497.812 where: short stacking energy: -204.528 Base-Backbone interact. energy: -1.328 local terms energy: -216.846512 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -58.595 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -715.515634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.515634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.951081 (E_RNA) where: Base-Base interactions energy: -504.965 where: short stacking energy: -221.848 Base-Backbone interact. energy: -1.525 local terms energy: -209.461224 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 0.435 (S_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: 134 Temperature: 1.100000 Total energy: -686.843795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.843795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.293390 (E_RNA) where: Base-Base interactions energy: -473.014 where: short stacking energy: -201.968 Base-Backbone interact. energy: -1.123 local terms energy: -213.156321 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -664.613795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.613795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.415523 (E_RNA) where: Base-Base interactions energy: -464.218 where: short stacking energy: -188.618 Base-Backbone interact. energy: 0.853 local terms energy: -202.051152 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.802 (S_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: 134 Temperature: 1.200000 Total energy: -633.587779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.587779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.887507 (E_RNA) where: Base-Base interactions energy: -447.711 where: short stacking energy: -188.952 Base-Backbone interact. energy: -1.308 local terms energy: -184.869001 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -52.890 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: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -627.770754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.770754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.658310 (E_RNA) where: Base-Base interactions energy: -440.644 where: short stacking energy: -195.120 Base-Backbone interact. energy: -3.064 local terms energy: -184.949999 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -606.370253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.370253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.471851 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.601 local terms energy: -178.651463 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -41.755 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: 134 Temperature: 1.350000 Total energy: -579.955488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.544754 (E_RNA) where: Base-Base interactions energy: -418.962 where: short stacking energy: -161.898 Base-Backbone interact. energy: 2.514 local terms energy: -165.096638 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -755.457565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.457565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.930490 (E_RNA) where: Base-Base interactions energy: -534.712 where: short stacking energy: -234.369 Base-Backbone interact. energy: -1.683 local terms energy: -219.535702 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -60.098 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: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -731.547904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.547904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.759517 (E_RNA) where: Base-Base interactions energy: -506.025 where: short stacking energy: -229.873 Base-Backbone interact. energy: -0.209 local terms energy: -225.525208 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -63.488 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: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -726.560126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.560126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.778617 (E_RNA) where: Base-Base interactions energy: -514.033 where: short stacking energy: -211.789 Base-Backbone interact. energy: -0.627 local terms energy: -212.117766 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -58.040 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -700.225677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.225677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.598296 (E_RNA) where: Base-Base interactions energy: -480.878 where: short stacking energy: -218.881 Base-Backbone interact. energy: -0.844 local terms energy: -218.876305 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -59.149 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: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -694.924611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.924611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.557290 (E_RNA) where: Base-Base interactions energy: -478.395 where: short stacking energy: -206.399 Base-Backbone interact. energy: -1.054 local terms energy: -217.108473 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -679.414718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.414718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.696867 (E_RNA) where: Base-Base interactions energy: -495.187 where: short stacking energy: -209.011 Base-Backbone interact. energy: -0.335 local terms energy: -184.175593 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -52.103 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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -631.088955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.088955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.584991 (E_RNA) where: Base-Base interactions energy: -442.466 where: short stacking energy: -188.443 Base-Backbone interact. energy: -1.050 local terms energy: -188.069013 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -624.415647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.415647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.867106 (E_RNA) where: Base-Base interactions energy: -438.357 where: short stacking energy: -181.978 Base-Backbone interact. energy: -2.071 local terms energy: -184.439339 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -631.574150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.574150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.774920 (E_RNA) where: Base-Base interactions energy: -452.207 where: short stacking energy: -174.159 Base-Backbone interact. energy: -0.562 local terms energy: -179.005595 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -42.383 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: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -600.626805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.626805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.973625 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -171.790 Base-Backbone interact. energy: 0.962 local terms energy: -190.984975 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -754.037606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.037606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.234370 (E_RNA) where: Base-Base interactions energy: -529.014 where: short stacking energy: -235.955 Base-Backbone interact. energy: -0.788 local terms energy: -225.432797 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -759.676341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.676341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.953336 (E_RNA) where: Base-Base interactions energy: -525.391 where: short stacking energy: -228.055 Base-Backbone interact. energy: -0.347 local terms energy: -234.215888 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -65.362 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: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -705.409217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.409217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.926323 (E_RNA) where: Base-Base interactions energy: -491.783 where: short stacking energy: -213.553 Base-Backbone interact. energy: 2.805 local terms energy: -216.948081 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -699.039596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.039596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.232800 (E_RNA) where: Base-Base interactions energy: -499.066 where: short stacking energy: -189.796 Base-Backbone interact. energy: -1.241 local terms energy: -198.926002 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -54.998 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -684.853189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.853189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.109514 (E_RNA) where: Base-Base interactions energy: -507.819 where: short stacking energy: -198.556 Base-Backbone interact. energy: 0.727 local terms energy: -179.018040 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -660.383096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.383096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.894360 (E_RNA) where: Base-Base interactions energy: -464.544 where: short stacking energy: -176.287 Base-Backbone interact. energy: 0.819 local terms energy: -197.169993 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -46.406 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: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -625.004045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.004045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.289337 (E_RNA) where: Base-Base interactions energy: -445.739 where: short stacking energy: -182.457 Base-Backbone interact. energy: -2.008 local terms energy: -180.541979 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -591.006922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.006922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.788094 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -159.575 Base-Backbone interact. energy: 1.197 local terms energy: -186.898214 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -605.254768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.254768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472208 (E_RNA) where: Base-Base interactions energy: -430.657 where: short stacking energy: -183.463 Base-Backbone interact. energy: -0.280 local terms energy: -175.534451 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -604.074726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.405583 (E_RNA) where: Base-Base interactions energy: -417.235 where: short stacking energy: -178.873 Base-Backbone interact. energy: 0.724 local terms energy: -187.895140 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -44.347 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: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -746.823294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.823294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.716937 (E_RNA) where: Base-Base interactions energy: -516.474 where: short stacking energy: -230.402 Base-Backbone interact. energy: -2.243 local terms energy: -228.998992 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: 0.894 (S_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: 137 Temperature: 0.950000 Total energy: -745.555553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.555553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.534318 (E_RNA) where: Base-Base interactions energy: -526.671 where: short stacking energy: -221.420 Base-Backbone interact. energy: -0.520 local terms energy: -220.343479 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -735.385527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.385527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.472768 (E_RNA) where: Base-Base interactions energy: -528.826 where: short stacking energy: -223.619 Base-Backbone interact. energy: -1.951 local terms energy: -208.694846 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 4.087 (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: 137 Temperature: 1.050000 Total energy: -700.702170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.702170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.781674 (E_RNA) where: Base-Base interactions energy: -500.714 where: short stacking energy: -212.295 Base-Backbone interact. energy: -2.369 local terms energy: -199.699417 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 2.080 (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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -678.392105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.392105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.528165 (E_RNA) where: Base-Base interactions energy: -475.049 where: short stacking energy: -208.342 Base-Backbone interact. energy: -0.852 local terms energy: -202.626869 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -52.845 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: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -685.215250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.215250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.571523 (E_RNA) where: Base-Base interactions energy: -497.295 where: short stacking energy: -202.175 Base-Backbone interact. energy: -0.986 local terms energy: -187.290443 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -53.562 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -664.521393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.521393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.275813 (E_RNA) where: Base-Base interactions energy: -471.975 where: short stacking energy: -198.271 Base-Backbone interact. energy: -1.697 local terms energy: -191.603811 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -625.587281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.587281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.480766 (E_RNA) where: Base-Base interactions energy: -446.916 where: short stacking energy: -185.301 Base-Backbone interact. energy: 0.531 local terms energy: -180.095979 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -566.366877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.366877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499420 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -159.665 Base-Backbone interact. energy: 0.637 local terms energy: -166.255875 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -590.395184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.395184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339156 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -179.666 Base-Backbone interact. energy: -1.495 local terms energy: -165.473848 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.944 (S_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: -763.948792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.948792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.156590 (E_RNA) where: Base-Base interactions energy: -541.008 where: short stacking energy: -217.446 Base-Backbone interact. energy: -0.474 local terms energy: -222.674480 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -61.906 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: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -731.592828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.592828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.477980 (E_RNA) where: Base-Base interactions energy: -512.928 where: short stacking energy: -218.891 Base-Backbone interact. energy: -0.184 local terms energy: -219.365791 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -56.813 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -747.392747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.392747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.217229 (E_RNA) where: Base-Base interactions energy: -540.755 where: short stacking energy: -237.642 Base-Backbone interact. energy: -0.744 local terms energy: -208.717965 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -67.494 Dist. restrs. and SS energy: 2.824 (S_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: 138 Temperature: 1.050000 Total energy: -692.339339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.339339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.736017 (E_RNA) where: Base-Base interactions energy: -497.481 where: short stacking energy: -221.540 Base-Backbone interact. energy: -0.719 local terms energy: -195.535328 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -703.766170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.766170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.048350 (E_RNA) where: Base-Base interactions energy: -490.542 where: short stacking energy: -208.869 Base-Backbone interact. energy: -0.740 local terms energy: -212.766551 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -53.560 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -657.034164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.034164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.750303 (E_RNA) where: Base-Base interactions energy: -457.424 where: short stacking energy: -193.665 Base-Backbone interact. energy: -1.603 local terms energy: -198.723017 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -633.664418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.664418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.290372 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -185.651 Base-Backbone interact. energy: -0.450 local terms energy: -188.147287 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -638.108884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.108884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.319939 (E_RNA) where: Base-Base interactions energy: -447.503 where: short stacking energy: -177.111 Base-Backbone interact. energy: 1.627 local terms energy: -192.443783 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -53.046 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: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -614.476197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.476197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.898158 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.522 local terms energy: -192.632881 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -541.783069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.783069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569792 (E_RNA) where: Base-Base interactions energy: -371.142 where: short stacking energy: -152.938 Base-Backbone interact. energy: -1.028 local terms energy: -175.399769 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 5.787 (S_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: -755.713888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.713888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.315375 (E_RNA) where: Base-Base interactions energy: -538.996 where: short stacking energy: -220.178 Base-Backbone interact. energy: 0.023 local terms energy: -217.342634 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -63.359 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: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -745.537291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.537291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.085245 (E_RNA) where: Base-Base interactions energy: -507.629 where: short stacking energy: -219.426 Base-Backbone interact. energy: -1.504 local terms energy: -236.952872 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -60.781 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -720.574432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.574432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.024087 (E_RNA) where: Base-Base interactions energy: -498.013 where: short stacking energy: -203.491 Base-Backbone interact. energy: -1.352 local terms energy: -221.658726 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.450 (S_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: 139 Temperature: 1.050000 Total energy: -677.267410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.267410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.716918 (E_RNA) where: Base-Base interactions energy: -478.474 where: short stacking energy: -199.651 Base-Backbone interact. energy: 0.608 local terms energy: -199.850983 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -57.102 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -690.672714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.672714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.900559 (E_RNA) where: Base-Base interactions energy: -486.997 where: short stacking energy: -193.641 Base-Backbone interact. energy: -1.956 local terms energy: -206.947816 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 5.228 (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: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -652.285062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.285062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.670721 (E_RNA) where: Base-Base interactions energy: -465.460 where: short stacking energy: -193.782 Base-Backbone interact. energy: -1.747 local terms energy: -185.463477 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -48.103 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -670.896683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.896683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.433931 (E_RNA) where: Base-Base interactions energy: -481.267 where: short stacking energy: -202.768 Base-Backbone interact. energy: -1.510 local terms energy: -188.656124 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -635.193730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.193730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.436013 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -184.728 Base-Backbone interact. energy: -0.887 local terms energy: -195.707451 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -615.169038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.169038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.723156 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -182.252 Base-Backbone interact. energy: -0.995 local terms energy: -172.456776 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -552.281756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940806 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -162.747 Base-Backbone interact. energy: 0.465 local terms energy: -161.696925 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -764.091589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.091589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.304338 (E_RNA) where: Base-Base interactions energy: -530.748 where: short stacking energy: -241.416 Base-Backbone interact. energy: -2.731 local terms energy: -230.825818 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -67.443 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -750.400626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.400626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.132020 (E_RNA) where: Base-Base interactions energy: -527.859 where: short stacking energy: -228.912 Base-Backbone interact. energy: -0.506 local terms energy: -222.766563 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: 0.731 (S_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: -729.255519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.255519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.258369 (E_RNA) where: Base-Base interactions energy: -505.140 where: short stacking energy: -206.065 Base-Backbone interact. energy: -0.742 local terms energy: -228.376441 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 5.003 (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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -677.733480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.733480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.111706 (E_RNA) where: Base-Base interactions energy: -464.280 where: short stacking energy: -206.441 Base-Backbone interact. energy: -1.523 local terms energy: -212.308060 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -54.540 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: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -689.464890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.464890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.058636 (E_RNA) where: Base-Base interactions energy: -480.253 where: short stacking energy: -211.226 Base-Backbone interact. energy: -1.778 local terms energy: -208.027387 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -670.789450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.789450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.744758 (E_RNA) where: Base-Base interactions energy: -474.289 where: short stacking energy: -197.602 Base-Backbone interact. energy: -1.054 local terms energy: -196.401671 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: 0.955 (S_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: -645.176059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.176059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.283740 (E_RNA) where: Base-Base interactions energy: -444.640 where: short stacking energy: -180.909 Base-Backbone interact. energy: -2.670 local terms energy: -199.974192 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 2.108 (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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -658.325595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.325595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.195594 (E_RNA) where: Base-Base interactions energy: -455.860 where: short stacking energy: -189.417 Base-Backbone interact. energy: -1.038 local terms energy: -202.297583 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -602.553156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.553156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223728 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.649 local terms energy: -184.783249 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -50.537 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: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -539.006348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.480014 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -142.352 Base-Backbone interact. energy: 0.509 local terms energy: -159.320026 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -773.137639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.137639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.573157 (E_RNA) where: Base-Base interactions energy: -542.262 where: short stacking energy: -243.942 Base-Backbone interact. energy: -1.596 local terms energy: -229.714627 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -66.680 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: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -752.352758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.352758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.097536 (E_RNA) where: Base-Base interactions energy: -524.970 where: short stacking energy: -221.730 Base-Backbone interact. energy: -0.195 local terms energy: -231.932415 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -67.087 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -745.825327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.825327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.893754 (E_RNA) where: Base-Base interactions energy: -514.726 where: short stacking energy: -233.637 Base-Backbone interact. energy: -0.878 local terms energy: -231.289918 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -68.605 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -700.310131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.310131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.459660 (E_RNA) where: Base-Base interactions energy: -488.926 where: short stacking energy: -218.825 Base-Backbone interact. energy: -0.164 local terms energy: -211.369885 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -60.336 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -694.487828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.487828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.676510 (E_RNA) where: Base-Base interactions energy: -483.127 where: short stacking energy: -203.996 Base-Backbone interact. energy: -2.816 local terms energy: -208.733509 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -57.126 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: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -691.190624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.190624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.493366 (E_RNA) where: Base-Base interactions energy: -489.418 where: short stacking energy: -208.919 Base-Backbone interact. energy: -1.133 local terms energy: -200.942275 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -58.928 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -648.475116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.475116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.522373 (E_RNA) where: Base-Base interactions energy: -451.673 where: short stacking energy: -177.320 Base-Backbone interact. energy: -1.257 local terms energy: -196.592028 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -613.826898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.826898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.027733 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -170.685 Base-Backbone interact. energy: 3.270 local terms energy: -186.724831 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -42.083 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -597.745160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.745160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.269392 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -172.101 Base-Backbone interact. energy: 6.941 local terms energy: -168.106299 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -545.356723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.356723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.440203 (E_RNA) where: Base-Base interactions energy: -378.807 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.352 local terms energy: -173.281809 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 7.083 (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: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -759.915352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.915352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.691301 (E_RNA) where: Base-Base interactions energy: -533.206 where: short stacking energy: -233.223 Base-Backbone interact. energy: -1.283 local terms energy: -226.202526 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -65.690 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -744.413260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.413260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.606344 (E_RNA) where: Base-Base interactions energy: -525.267 where: short stacking energy: -220.271 Base-Backbone interact. energy: -0.053 local terms energy: -220.286620 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 1.193 (S_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: -733.977474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.977474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.210442 (E_RNA) where: Base-Base interactions energy: -524.964 where: short stacking energy: -227.851 Base-Backbone interact. energy: -0.927 local terms energy: -208.319540 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -54.098 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: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -692.749251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.749251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.364441 (E_RNA) where: Base-Base interactions energy: -487.449 where: short stacking energy: -215.461 Base-Backbone interact. energy: 2.139 local terms energy: -208.054254 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -706.588545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.588545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.677051 (E_RNA) where: Base-Base interactions energy: -505.599 where: short stacking energy: -215.024 Base-Backbone interact. energy: -2.377 local terms energy: -198.701475 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -58.485 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: 142 Temperature: 1.150000 Total energy: -674.525178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.525178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.924650 (E_RNA) where: Base-Base interactions energy: -471.386 where: short stacking energy: -185.934 Base-Backbone interact. energy: 1.387 local terms energy: -204.924732 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -47.090 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -659.225578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.225578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.583687 (E_RNA) where: Base-Base interactions energy: -473.553 where: short stacking energy: -187.234 Base-Backbone interact. energy: -1.254 local terms energy: -184.776393 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -51.895 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: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -632.575960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.575960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.013236 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -180.470 Base-Backbone interact. energy: -1.726 local terms energy: -203.087779 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -586.245645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.245645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.196244 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -174.753 Base-Backbone interact. energy: -1.108 local terms energy: -174.881473 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -541.746916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.746916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.108156 (E_RNA) where: Base-Base interactions energy: -385.802 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.478 local terms energy: -156.828511 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -758.545028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.545028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.704047 (E_RNA) where: Base-Base interactions energy: -533.311 where: short stacking energy: -232.170 Base-Backbone interact. energy: -2.161 local terms energy: -223.231407 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -63.428 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: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -745.502067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.502067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.399897 (E_RNA) where: Base-Base interactions energy: -529.848 where: short stacking energy: -228.071 Base-Backbone interact. energy: -3.113 local terms energy: -213.439547 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: 0.898 (S_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: 143 Temperature: 1.000000 Total energy: -742.235869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.235869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.847032 (E_RNA) where: Base-Base interactions energy: -539.482 where: short stacking energy: -218.892 Base-Backbone interact. energy: 2.551 local terms energy: -205.916198 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -60.377 Dist. restrs. and SS energy: 0.611 (S_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: 143 Temperature: 1.050000 Total energy: -736.295601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.295601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.352751 (E_RNA) where: Base-Base interactions energy: -517.189 where: short stacking energy: -212.912 Base-Backbone interact. energy: -0.350 local terms energy: -221.813618 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -681.344193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.344193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.745683 (E_RNA) where: Base-Base interactions energy: -481.186 where: short stacking energy: -208.237 Base-Backbone interact. energy: 0.014 local terms energy: -200.574303 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -57.490 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -648.302614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.302614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.475107 (E_RNA) where: Base-Base interactions energy: -447.203 where: short stacking energy: -185.199 Base-Backbone interact. energy: -0.252 local terms energy: -202.020086 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -643.539495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.539495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.210560 (E_RNA) where: Base-Base interactions energy: -454.467 where: short stacking energy: -181.616 Base-Backbone interact. energy: -1.290 local terms energy: -189.453541 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -622.860629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.860629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.269171 (E_RNA) where: Base-Base interactions energy: -443.660 where: short stacking energy: -173.470 Base-Backbone interact. energy: -1.027 local terms energy: -178.582354 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.445 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -627.773446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.773446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.716896 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -173.495 Base-Backbone interact. energy: 1.305 local terms energy: -191.512699 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -539.341955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.341955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776518 (E_RNA) where: Base-Base interactions energy: -380.600 where: short stacking energy: -160.146 Base-Backbone interact. energy: 3.184 local terms energy: -164.361055 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -771.796255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.796255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.096234 (E_RNA) where: Base-Base interactions energy: -537.296 where: short stacking energy: -239.660 Base-Backbone interact. energy: -1.526 local terms energy: -233.274110 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -67.914 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -729.133355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.133355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.191666 (E_RNA) where: Base-Base interactions energy: -520.367 where: short stacking energy: -207.730 Base-Backbone interact. energy: 0.503 local terms energy: -210.327623 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: 1.058 (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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -723.632984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.632984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.085000 (E_RNA) where: Base-Base interactions energy: -510.875 where: short stacking energy: -217.573 Base-Backbone interact. energy: 0.417 local terms energy: -213.627317 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -56.854 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -716.963771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.963771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.478900 (E_RNA) where: Base-Base interactions energy: -509.707 where: short stacking energy: -215.373 Base-Backbone interact. energy: 1.615 local terms energy: -212.386370 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -676.282381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.282381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.604609 (E_RNA) where: Base-Base interactions energy: -471.314 where: short stacking energy: -199.218 Base-Backbone interact. energy: -0.866 local terms energy: -204.424062 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -52.147 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: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -661.267711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.267711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.304680 (E_RNA) where: Base-Base interactions energy: -455.697 where: short stacking energy: -192.576 Base-Backbone interact. energy: -2.983 local terms energy: -203.624925 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 1.037 (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: 144 Temperature: 1.200000 Total energy: -629.065396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.065396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.376770 (E_RNA) where: Base-Base interactions energy: -465.392 where: short stacking energy: -200.603 Base-Backbone interact. energy: -2.864 local terms energy: -161.120940 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -46.878 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: 144 Temperature: 1.250000 Total energy: -613.272143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.272143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.766495 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -183.312 Base-Backbone interact. energy: -0.035 local terms energy: -185.077964 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -604.260198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.260198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283635 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -175.273 Base-Backbone interact. energy: 2.373 local terms energy: -190.936231 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 1.023 (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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -552.807716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.807716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.058743 (E_RNA) where: Base-Base interactions energy: -397.465 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.699 local terms energy: -155.894300 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -765.527761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.527761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.874961 (E_RNA) where: Base-Base interactions energy: -538.275 where: short stacking energy: -235.987 Base-Backbone interact. energy: -1.762 local terms energy: -225.837705 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -68.599 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -762.572095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.572095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.301076 (E_RNA) where: Base-Base interactions energy: -548.190 where: short stacking energy: -227.342 Base-Backbone interact. energy: 0.065 local terms energy: -219.175901 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: 4.729 (S_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: -736.430167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.430167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.528632 (E_RNA) where: Base-Base interactions energy: -528.990 where: short stacking energy: -212.911 Base-Backbone interact. energy: -0.832 local terms energy: -206.706634 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -61.193 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -722.648327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.648327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.802956 (E_RNA) where: Base-Base interactions energy: -510.761 where: short stacking energy: -222.353 Base-Backbone interact. energy: -2.129 local terms energy: -209.912194 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -63.895 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: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -676.991229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.991229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.431009 (E_RNA) where: Base-Base interactions energy: -478.192 where: short stacking energy: -210.847 Base-Backbone interact. energy: 1.412 local terms energy: -200.650928 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -646.395879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.395879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.621186 (E_RNA) where: Base-Base interactions energy: -464.556 where: short stacking energy: -186.410 Base-Backbone interact. energy: -2.307 local terms energy: -179.757954 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -645.405888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.405888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.795221 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -187.355 Base-Backbone interact. energy: 0.984 local terms energy: -199.421228 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.126 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: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -604.922222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.922222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.856775 (E_RNA) where: Base-Base interactions energy: -430.378 where: short stacking energy: -179.286 Base-Backbone interact. energy: -2.075 local terms energy: -174.403430 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -594.827896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.827896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896873 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -185.205 Base-Backbone interact. energy: -0.165 local terms energy: -171.218454 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -564.634987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421199 (E_RNA) where: Base-Base interactions energy: -385.653 where: short stacking energy: -160.921 Base-Backbone interact. energy: -2.005 local terms energy: -177.763435 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -753.225644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.225644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.499561 (E_RNA) where: Base-Base interactions energy: -523.841 where: short stacking energy: -224.702 Base-Backbone interact. energy: -0.573 local terms energy: -233.086283 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -64.602 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -739.904931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.904931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.260055 (E_RNA) where: Base-Base interactions energy: -529.439 where: short stacking energy: -217.116 Base-Backbone interact. energy: -1.767 local terms energy: -209.054404 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -58.319 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: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -730.195518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.195518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.315562 (E_RNA) where: Base-Base interactions energy: -521.954 where: short stacking energy: -232.634 Base-Backbone interact. energy: -0.522 local terms energy: -207.839669 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -57.902 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -732.247559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.247559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.373840 (E_RNA) where: Base-Base interactions energy: -513.522 where: short stacking energy: -217.900 Base-Backbone interact. energy: -2.256 local terms energy: -216.595569 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -60.208 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: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -686.498146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.498146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.006421 (E_RNA) where: Base-Base interactions energy: -487.149 where: short stacking energy: -201.350 Base-Backbone interact. energy: -1.182 local terms energy: -198.675739 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -649.396713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.396713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.185045 (E_RNA) where: Base-Base interactions energy: -450.488 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.427 local terms energy: -199.270905 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -617.752484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.752484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.974166 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -180.940 Base-Backbone interact. energy: -0.513 local terms energy: -188.074995 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -666.792916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.792916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.101201 (E_RNA) where: Base-Base interactions energy: -461.987 where: short stacking energy: -198.960 Base-Backbone interact. energy: -2.757 local terms energy: -203.357606 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -580.659894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818588 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -161.236 Base-Backbone interact. energy: -1.662 local terms energy: -154.541998 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -44.191 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: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -595.864664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.864664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.147309 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -174.847 Base-Backbone interact. energy: -1.445 local terms energy: -163.442649 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 1.283 (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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -757.969956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.969956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.438139 (E_RNA) where: Base-Base interactions energy: -536.593 where: short stacking energy: -230.214 Base-Backbone interact. energy: -1.907 local terms energy: -223.937882 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -749.250046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.250046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.388044 (E_RNA) where: Base-Base interactions energy: -527.172 where: short stacking energy: -231.131 Base-Backbone interact. energy: -2.729 local terms energy: -219.487499 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -59.342 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: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -731.125237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.125237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.270923 (E_RNA) where: Base-Base interactions energy: -514.568 where: short stacking energy: -219.518 Base-Backbone interact. energy: -0.048 local terms energy: -216.654383 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -53.991 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: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -714.202736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.202736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.522366 (E_RNA) where: Base-Base interactions energy: -511.583 where: short stacking energy: -206.426 Base-Backbone interact. energy: -0.332 local terms energy: -202.607888 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.123 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: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -696.472787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.472787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.764073 (E_RNA) where: Base-Base interactions energy: -498.708 where: short stacking energy: -211.905 Base-Backbone interact. energy: 1.749 local terms energy: -199.805247 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -51.196 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -671.689299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.689299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.867899 (E_RNA) where: Base-Base interactions energy: -480.294 where: short stacking energy: -191.413 Base-Backbone interact. energy: -0.690 local terms energy: -190.883872 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -53.612 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -658.571623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.571623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.371382 (E_RNA) where: Base-Base interactions energy: -457.829 where: short stacking energy: -197.979 Base-Backbone interact. energy: 1.964 local terms energy: -204.507189 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -633.737693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.737693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.289740 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.285 local terms energy: -204.393566 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -610.941594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.941594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.508001 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -180.519 Base-Backbone interact. energy: -1.165 local terms energy: -172.695568 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -580.348067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.348067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709818 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.744 local terms energy: -175.827410 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -748.356036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.356036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.360640 (E_RNA) where: Base-Base interactions energy: -530.758 where: short stacking energy: -237.239 Base-Backbone interact. energy: -1.713 local terms energy: -215.889297 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -63.088 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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -737.533112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.533112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.621344 (E_RNA) where: Base-Base interactions energy: -510.275 where: short stacking energy: -214.980 Base-Backbone interact. energy: -0.666 local terms energy: -233.679842 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 7.088 (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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -740.452542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.452542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.896008 (E_RNA) where: Base-Base interactions energy: -521.306 where: short stacking energy: -234.067 Base-Backbone interact. energy: -0.557 local terms energy: -220.032955 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -699.614903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.614903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.898930 (E_RNA) where: Base-Base interactions energy: -498.364 where: short stacking energy: -208.179 Base-Backbone interact. energy: -0.451 local terms energy: -201.083789 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -53.075 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: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -665.628003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.628003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.974158 (E_RNA) where: Base-Base interactions energy: -467.566 where: short stacking energy: -203.851 Base-Backbone interact. energy: -0.244 local terms energy: -198.164171 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -50.663 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -671.890619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.890619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.579875 (E_RNA) where: Base-Base interactions energy: -475.089 where: short stacking energy: -193.429 Base-Backbone interact. energy: -0.290 local terms energy: -197.200440 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -643.470689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.470689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.293570 (E_RNA) where: Base-Base interactions energy: -462.950 where: short stacking energy: -196.377 Base-Backbone interact. energy: -1.030 local terms energy: -180.313161 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.823 (S_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: 148 Temperature: 1.250000 Total energy: -652.469488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.469488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.409000 (E_RNA) where: Base-Base interactions energy: -463.440 where: short stacking energy: -202.042 Base-Backbone interact. energy: -1.914 local terms energy: -188.055006 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -617.329852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.329852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.862548 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -189.536 Base-Backbone interact. energy: 0.312 local terms energy: -173.383880 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -610.574346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.574346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.585679 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -173.785 Base-Backbone interact. energy: -1.137 local terms energy: -166.475685 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -756.676052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.676052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.378085 (E_RNA) where: Base-Base interactions energy: -534.474 where: short stacking energy: -225.848 Base-Backbone interact. energy: 0.375 local terms energy: -223.279535 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -752.079555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.079555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.723170 (E_RNA) where: Base-Base interactions energy: -535.392 where: short stacking energy: -246.478 Base-Backbone interact. energy: -1.282 local terms energy: -222.048396 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -64.397 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -728.288344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.288344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.653708 (E_RNA) where: Base-Base interactions energy: -518.118 where: short stacking energy: -228.511 Base-Backbone interact. energy: 1.038 local terms energy: -211.573808 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -65.691 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -706.092066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.092066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.335515 (E_RNA) where: Base-Base interactions energy: -491.182 where: short stacking energy: -225.483 Base-Backbone interact. energy: -0.678 local terms energy: -216.475616 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -65.716 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -694.719761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.719761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.916833 (E_RNA) where: Base-Base interactions energy: -477.247 where: short stacking energy: -202.708 Base-Backbone interact. energy: -1.311 local terms energy: -217.359075 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -653.744382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.744382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.282334 (E_RNA) where: Base-Base interactions energy: -468.606 where: short stacking energy: -194.389 Base-Backbone interact. energy: -0.750 local terms energy: -184.926683 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -678.314379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.314379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.189188 (E_RNA) where: Base-Base interactions energy: -483.642 where: short stacking energy: -201.445 Base-Backbone interact. energy: -0.404 local terms energy: -195.143824 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -640.334289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.334289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.380945 (E_RNA) where: Base-Base interactions energy: -452.766 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.997 local terms energy: -187.618490 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -594.946720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.946720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.328074 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.159 local terms energy: -164.507834 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -604.140052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.140052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899600 (E_RNA) where: Base-Base interactions energy: -446.572 where: short stacking energy: -183.180 Base-Backbone interact. energy: 0.898 local terms energy: -159.225834 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -763.778348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.778348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.852041 (E_RNA) where: Base-Base interactions energy: -545.144 where: short stacking energy: -236.083 Base-Backbone interact. energy: -0.229 local terms energy: -218.479518 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -66.011 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: 150 Temperature: 0.950000 Total energy: -730.309833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.309833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.423838 (E_RNA) where: Base-Base interactions energy: -516.939 where: short stacking energy: -205.279 Base-Backbone interact. energy: 2.136 local terms energy: -215.620284 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -57.367 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -700.062727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.062727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.157789 (E_RNA) where: Base-Base interactions energy: -501.864 where: short stacking energy: -202.881 Base-Backbone interact. energy: 0.001 local terms energy: -198.295227 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -45.345 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -711.293676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.293676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.628482 (E_RNA) where: Base-Base interactions energy: -505.847 where: short stacking energy: -211.030 Base-Backbone interact. energy: -1.630 local terms energy: -205.151056 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -58.593 Dist. restrs. and SS energy: 1.335 (S_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: 150 Temperature: 1.100000 Total energy: -672.050948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.050948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.353579 (E_RNA) where: Base-Base interactions energy: -477.135 where: short stacking energy: -210.704 Base-Backbone interact. energy: -2.031 local terms energy: -194.187810 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -669.666196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.666196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.963653 (E_RNA) where: Base-Base interactions energy: -465.034 where: short stacking energy: -209.376 Base-Backbone interact. energy: -1.248 local terms energy: -203.681602 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -57.192 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -639.861568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.861568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.813395 (E_RNA) where: Base-Base interactions energy: -453.457 where: short stacking energy: -180.770 Base-Backbone interact. energy: 1.469 local terms energy: -189.824796 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -646.611391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.611391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.194787 (E_RNA) where: Base-Base interactions energy: -466.962 where: short stacking energy: -189.223 Base-Backbone interact. energy: 0.272 local terms energy: -180.505106 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -575.948286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.258491 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -167.866 Base-Backbone interact. energy: 0.275 local terms energy: -155.199551 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -33.632 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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -601.957643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.618279 (E_RNA) where: Base-Base interactions energy: -446.439 where: short stacking energy: -171.147 Base-Backbone interact. energy: 0.814 local terms energy: -156.992779 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -767.448933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.448933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.716231 (E_RNA) where: Base-Base interactions energy: -540.994 where: short stacking energy: -234.618 Base-Backbone interact. energy: -0.526 local terms energy: -226.196177 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -60.424 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -751.147194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.147194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.680407 (E_RNA) where: Base-Base interactions energy: -522.823 where: short stacking energy: -233.660 Base-Backbone interact. energy: -0.227 local terms energy: -228.630943 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -63.783 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -704.389051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.389051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.074197 (E_RNA) where: Base-Base interactions energy: -502.881 where: short stacking energy: -205.772 Base-Backbone interact. energy: -2.583 local terms energy: -199.610323 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -708.459526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.459526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.019789 (E_RNA) where: Base-Base interactions energy: -484.665 where: short stacking energy: -209.848 Base-Backbone interact. energy: -1.190 local terms energy: -224.164981 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -674.210136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.210136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.732119 (E_RNA) where: Base-Base interactions energy: -475.344 where: short stacking energy: -200.514 Base-Backbone interact. energy: -2.196 local terms energy: -198.192571 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -665.338755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.338755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.595538 (E_RNA) where: Base-Base interactions energy: -473.911 where: short stacking energy: -181.501 Base-Backbone interact. energy: -0.889 local terms energy: -190.796510 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -50.544 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -640.752104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.752104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.374050 (E_RNA) where: Base-Base interactions energy: -457.055 where: short stacking energy: -182.757 Base-Backbone interact. energy: -0.368 local terms energy: -183.950406 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -587.118354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.118354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620498 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.309 local terms energy: -175.766286 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -613.319012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.319012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.588713 (E_RNA) where: Base-Base interactions energy: -445.641 where: short stacking energy: -188.173 Base-Backbone interact. energy: -1.757 local terms energy: -166.190059 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.801 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -582.980009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.980009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.020780 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.822 local terms energy: -169.463605 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -767.206996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.206996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.625638 (E_RNA) where: Base-Base interactions energy: -527.361 where: short stacking energy: -230.116 Base-Backbone interact. energy: -1.663 local terms energy: -238.602256 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -71.010 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -725.254016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.254016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.411542 (E_RNA) where: Base-Base interactions energy: -511.216 where: short stacking energy: -229.974 Base-Backbone interact. energy: -1.484 local terms energy: -212.711377 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -60.051 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: 152 Temperature: 1.000000 Total energy: -709.388359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.388359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.581436 (E_RNA) where: Base-Base interactions energy: -495.352 where: short stacking energy: -220.155 Base-Backbone interact. energy: -1.266 local terms energy: -212.963316 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -57.011 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -675.424189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.424189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.944871 (E_RNA) where: Base-Base interactions energy: -472.416 where: short stacking energy: -201.384 Base-Backbone interact. energy: -0.980 local terms energy: -202.549008 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -675.803463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.803463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.643688 (E_RNA) where: Base-Base interactions energy: -471.493 where: short stacking energy: -206.424 Base-Backbone interact. energy: -1.297 local terms energy: -203.853915 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -670.508760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.508760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.336017 (E_RNA) where: Base-Base interactions energy: -487.434 where: short stacking energy: -190.210 Base-Backbone interact. energy: -0.100 local terms energy: -184.801728 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -632.753177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.753177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.555524 (E_RNA) where: Base-Base interactions energy: -453.837 where: short stacking energy: -191.407 Base-Backbone interact. energy: -0.270 local terms energy: -179.448396 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -629.631664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.631664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.283662 (E_RNA) where: Base-Base interactions energy: -444.866 where: short stacking energy: -165.660 Base-Backbone interact. energy: -1.480 local terms energy: -184.937181 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -588.810618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149531 (E_RNA) where: Base-Base interactions energy: -409.473 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.295 local terms energy: -179.381409 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -591.546393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.328682 (E_RNA) where: Base-Base interactions energy: -411.672 where: short stacking energy: -160.542 Base-Backbone interact. energy: 0.880 local terms energy: -181.537264 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.782 (S_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: -766.093985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.093985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.246676 (E_RNA) where: Base-Base interactions energy: -540.071 where: short stacking energy: -235.633 Base-Backbone interact. energy: -1.542 local terms energy: -224.633270 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -69.882 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -737.015326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.015326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.540997 (E_RNA) where: Base-Base interactions energy: -511.813 where: short stacking energy: -234.191 Base-Backbone interact. energy: -2.155 local terms energy: -223.573000 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -726.250658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.250658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.563178 (E_RNA) where: Base-Base interactions energy: -509.275 where: short stacking energy: -207.676 Base-Backbone interact. energy: -0.636 local terms energy: -216.652949 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -51.523 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: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -695.767334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.767334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.265250 (E_RNA) where: Base-Base interactions energy: -488.558 where: short stacking energy: -212.257 Base-Backbone interact. energy: -0.888 local terms energy: -206.819572 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -54.706 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -660.975972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.975972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.686807 (E_RNA) where: Base-Base interactions energy: -455.974 where: short stacking energy: -196.484 Base-Backbone interact. energy: 0.424 local terms energy: -207.136842 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -697.090003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.090003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.217416 (E_RNA) where: Base-Base interactions energy: -495.678 where: short stacking energy: -210.321 Base-Backbone interact. energy: -1.612 local terms energy: -199.927828 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -58.796 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: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -638.442805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.442805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.045672 (E_RNA) where: Base-Base interactions energy: -460.909 where: short stacking energy: -192.496 Base-Backbone interact. energy: -0.205 local terms energy: -177.931770 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -54.876 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -614.680970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.680970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.125290 (E_RNA) where: Base-Base interactions energy: -449.986 where: short stacking energy: -180.761 Base-Backbone interact. energy: -0.796 local terms energy: -164.343235 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.444 (S_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: -574.031629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.031629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060898 (E_RNA) where: Base-Base interactions energy: -405.153 where: short stacking energy: -148.640 Base-Backbone interact. energy: -1.034 local terms energy: -168.874181 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 1.029 (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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -622.552162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.552162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.043272 (E_RNA) where: Base-Base interactions energy: -447.431 where: short stacking energy: -178.953 Base-Backbone interact. energy: 0.493 local terms energy: -176.106086 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -763.865988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.865988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.255129 (E_RNA) where: Base-Base interactions energy: -532.589 where: short stacking energy: -233.414 Base-Backbone interact. energy: -3.171 local terms energy: -228.495872 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -66.989 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -758.448995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.448995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.606671 (E_RNA) where: Base-Base interactions energy: -528.023 where: short stacking energy: -228.770 Base-Backbone interact. energy: -1.327 local terms energy: -229.256673 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -66.188 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -724.911148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.911148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.991262 (E_RNA) where: Base-Base interactions energy: -508.695 where: short stacking energy: -221.573 Base-Backbone interact. energy: -0.997 local terms energy: -215.299497 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -63.611 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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -706.989195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.989195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.198803 (E_RNA) where: Base-Base interactions energy: -499.522 where: short stacking energy: -206.352 Base-Backbone interact. energy: -1.432 local terms energy: -206.244623 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -56.310 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: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -683.875678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.875678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.439541 (E_RNA) where: Base-Base interactions energy: -480.366 where: short stacking energy: -186.165 Base-Backbone interact. energy: -3.093 local terms energy: -200.980235 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -49.252 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: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -642.503612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.503612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.935646 (E_RNA) where: Base-Base interactions energy: -467.389 where: short stacking energy: -174.642 Base-Backbone interact. energy: 1.448 local terms energy: -176.995039 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -671.655293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.655293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.659236 (E_RNA) where: Base-Base interactions energy: -478.624 where: short stacking energy: -205.900 Base-Backbone interact. energy: -1.622 local terms energy: -192.413033 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 1.004 (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: 154 Temperature: 1.250000 Total energy: -614.379198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.379198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.057413 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -175.939 Base-Backbone interact. energy: -3.718 local terms energy: -191.204123 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -583.960455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.960455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.911506 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -159.135 Base-Backbone interact. energy: 1.088 local terms energy: -163.649281 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -610.036617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.036617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.104007 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.844 local terms energy: -178.801040 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 1.067 (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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -754.044820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.044820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.441365 (E_RNA) where: Base-Base interactions energy: -521.312 where: short stacking energy: -224.458 Base-Backbone interact. energy: -0.719 local terms energy: -232.411009 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -64.309 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: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -746.448155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.448155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.800947 (E_RNA) where: Base-Base interactions energy: -527.700 where: short stacking energy: -229.517 Base-Backbone interact. energy: -0.903 local terms energy: -218.197704 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -65.179 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: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -728.307396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.307396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.444937 (E_RNA) where: Base-Base interactions energy: -513.320 where: short stacking energy: -208.786 Base-Backbone interact. energy: -0.219 local terms energy: -214.905815 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -57.572 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: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -733.428366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.428366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.875812 (E_RNA) where: Base-Base interactions energy: -512.048 where: short stacking energy: -218.168 Base-Backbone interact. energy: -1.174 local terms energy: -220.653605 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -665.718422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.718422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.044289 (E_RNA) where: Base-Base interactions energy: -468.959 where: short stacking energy: -189.978 Base-Backbone interact. energy: -2.178 local terms energy: -194.906984 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -51.996 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: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -642.470688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.470688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.478045 (E_RNA) where: Base-Base interactions energy: -467.292 where: short stacking energy: -182.854 Base-Backbone interact. energy: -0.819 local terms energy: -175.367178 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 1.007 (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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -648.120215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.120215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.274191 (E_RNA) where: Base-Base interactions energy: -455.046 where: short stacking energy: -188.973 Base-Backbone interact. energy: -0.679 local terms energy: -192.549084 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -47.545 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -599.196603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.196603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.702810 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -175.236 Base-Backbone interact. energy: -1.564 local terms energy: -175.144430 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -580.256536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.256536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901631 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -156.711 Base-Backbone interact. energy: 2.962 local terms energy: -168.120897 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -597.626133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.626133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.455526 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -177.130 Base-Backbone interact. energy: 0.624 local terms energy: -166.360708 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -43.892 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: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -781.080123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.080123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.138819 (E_RNA) where: Base-Base interactions energy: -538.402 where: short stacking energy: -233.618 Base-Backbone interact. energy: -1.042 local terms energy: -241.694011 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -68.059 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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -728.772223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.772223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.888371 (E_RNA) where: Base-Base interactions energy: -514.396 where: short stacking energy: -219.700 Base-Backbone interact. energy: -1.946 local terms energy: -212.546324 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -63.944 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: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -730.767917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.767917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.231479 (E_RNA) where: Base-Base interactions energy: -503.367 where: short stacking energy: -212.812 Base-Backbone interact. energy: -2.349 local terms energy: -225.514959 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -57.694 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: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -687.710151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.710151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.923953 (E_RNA) where: Base-Base interactions energy: -490.304 where: short stacking energy: -215.010 Base-Backbone interact. energy: 0.645 local terms energy: -198.264502 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -62.039 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -681.777297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.777297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.473027 (E_RNA) where: Base-Base interactions energy: -477.341 where: short stacking energy: -200.828 Base-Backbone interact. energy: 0.562 local terms energy: -206.694663 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -54.324 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -638.023547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.023547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.173412 (E_RNA) where: Base-Base interactions energy: -443.104 where: short stacking energy: -183.205 Base-Backbone interact. energy: 0.210 local terms energy: -195.278684 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -44.626 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: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -627.475777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.475777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.360940 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -180.585 Base-Backbone interact. energy: -0.481 local terms energy: -189.809680 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -616.082348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.082348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.447759 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -177.690 Base-Backbone interact. energy: -0.360 local terms energy: -184.246780 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -42.341 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: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -604.056538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.056538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.125151 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -193.718 Base-Backbone interact. energy: -0.348 local terms energy: -164.594638 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -590.090103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.090103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.697674 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -167.107 Base-Backbone interact. energy: -1.066 local terms energy: -162.594236 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -756.832194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.832194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.147762 (E_RNA) where: Base-Base interactions energy: -525.185 where: short stacking energy: -217.999 Base-Backbone interact. energy: -1.396 local terms energy: -230.566643 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -63.989 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: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -755.413527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.413527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.300438 (E_RNA) where: Base-Base interactions energy: -547.286 where: short stacking energy: -225.841 Base-Backbone interact. energy: -0.515 local terms energy: -211.499467 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -715.158361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.158361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.264297 (E_RNA) where: Base-Base interactions energy: -496.047 where: short stacking energy: -210.808 Base-Backbone interact. energy: -1.792 local terms energy: -217.424479 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -56.335 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -700.110560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.110560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.671280 (E_RNA) where: Base-Base interactions energy: -498.779 where: short stacking energy: -198.272 Base-Backbone interact. energy: -1.091 local terms energy: -201.800800 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -687.211495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.211495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.668459 (E_RNA) where: Base-Base interactions energy: -483.346 where: short stacking energy: -208.633 Base-Backbone interact. energy: -1.049 local terms energy: -204.273860 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -652.241596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.241596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.119268 (E_RNA) where: Base-Base interactions energy: -459.353 where: short stacking energy: -180.113 Base-Backbone interact. energy: -0.369 local terms energy: -193.397876 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -624.490378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.490378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.647844 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.475 local terms energy: -185.065666 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -42.823 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -635.337510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.337510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.110379 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -189.717 Base-Backbone interact. energy: 0.568 local terms energy: -187.906213 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -595.217800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251619 (E_RNA) where: Base-Base interactions energy: -439.575 where: short stacking energy: -170.652 Base-Backbone interact. energy: 0.534 local terms energy: -157.211013 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 1.034 (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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -610.030745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.030745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681390 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -182.487 Base-Backbone interact. energy: -0.782 local terms energy: -177.081243 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -761.453708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.453708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.162171 (E_RNA) where: Base-Base interactions energy: -558.678 where: short stacking energy: -239.312 Base-Backbone interact. energy: 1.078 local terms energy: -206.562133 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -751.061844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.061844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.619573 (E_RNA) where: Base-Base interactions energy: -529.148 where: short stacking energy: -225.817 Base-Backbone interact. energy: 0.340 local terms energy: -222.811843 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -690.977488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.977488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.363661 (E_RNA) where: Base-Base interactions energy: -493.863 where: short stacking energy: -210.309 Base-Backbone interact. energy: -0.964 local terms energy: -196.536902 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -50.472 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -697.054134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.054134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.218499 (E_RNA) where: Base-Base interactions energy: -506.379 where: short stacking energy: -200.027 Base-Backbone interact. energy: 1.399 local terms energy: -193.238760 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 1.164 (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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -703.650653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.650653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.173548 (E_RNA) where: Base-Base interactions energy: -497.529 where: short stacking energy: -200.219 Base-Backbone interact. energy: -1.458 local terms energy: -205.186351 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -651.230742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.230742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.998790 (E_RNA) where: Base-Base interactions energy: -477.124 where: short stacking energy: -183.524 Base-Backbone interact. energy: -0.268 local terms energy: -174.607289 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -674.308223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.308223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.574828 (E_RNA) where: Base-Base interactions energy: -464.630 where: short stacking energy: -199.747 Base-Backbone interact. energy: 2.028 local terms energy: -211.973011 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -55.354 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: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -625.497243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.497243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.781368 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -183.533 Base-Backbone interact. energy: -1.621 local terms energy: -204.580824 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -52.404 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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -588.778122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.778122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.094709 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.833 local terms energy: -173.954581 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -45.625 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: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -569.864097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.477617 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -159.604 Base-Backbone interact. energy: -1.405 local terms energy: -167.582469 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.614 (S_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: 159 Temperature: 0.900000 Total energy: -755.575385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.575385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.884784 (E_RNA) where: Base-Base interactions energy: -542.014 where: short stacking energy: -218.739 Base-Backbone interact. energy: -1.958 local terms energy: -211.912433 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -54.825 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -744.438805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.438805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.595866 (E_RNA) where: Base-Base interactions energy: -519.403 where: short stacking energy: -214.615 Base-Backbone interact. energy: -1.095 local terms energy: -224.097609 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -61.242 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -712.045720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.045720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.460709 (E_RNA) where: Base-Base interactions energy: -512.778 where: short stacking energy: -228.017 Base-Backbone interact. energy: -0.986 local terms energy: -198.695992 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 0.415 (S_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: 159 Temperature: 1.050000 Total energy: -739.311097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.311097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.793681 (E_RNA) where: Base-Base interactions energy: -521.601 where: short stacking energy: -217.499 Base-Backbone interact. energy: -0.760 local terms energy: -217.432539 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -56.378 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -713.933859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.933859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.697485 (E_RNA) where: Base-Base interactions energy: -497.943 where: short stacking energy: -215.024 Base-Backbone interact. energy: -1.877 local terms energy: -214.877679 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -676.516978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.516978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.331645 (E_RNA) where: Base-Base interactions energy: -469.768 where: short stacking energy: -204.274 Base-Backbone interact. energy: -0.500 local terms energy: -207.064497 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -642.944759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.944759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.955062 (E_RNA) where: Base-Base interactions energy: -453.915 where: short stacking energy: -185.098 Base-Backbone interact. energy: 1.022 local terms energy: -191.062001 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 1.010 (S_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: 159 Temperature: 1.250000 Total energy: -605.358223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.742831 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -173.515 Base-Backbone interact. energy: -1.007 local terms energy: -183.398178 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -46.122 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -590.516613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.516613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026206 (E_RNA) where: Base-Base interactions energy: -415.084 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.240 local terms energy: -175.701944 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -38.381 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -547.104051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.104051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.537656 (E_RNA) where: Base-Base interactions energy: -385.167 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.623 local terms energy: -164.746951 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -762.215304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.215304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.672085 (E_RNA) where: Base-Base interactions energy: -541.123 where: short stacking energy: -216.224 Base-Backbone interact. energy: -1.662 local terms energy: -219.887085 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -747.923646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.923646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.370467 (E_RNA) where: Base-Base interactions energy: -514.153 where: short stacking energy: -231.797 Base-Backbone interact. energy: -0.011 local terms energy: -234.206301 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -730.085738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.085738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.512870 (E_RNA) where: Base-Base interactions energy: -522.460 where: short stacking energy: -210.992 Base-Backbone interact. energy: -1.487 local terms energy: -207.566391 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -55.425 Dist. restrs. and SS energy: 1.427 (S_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: 160 Temperature: 1.050000 Total energy: -688.775219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.775219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.197712 (E_RNA) where: Base-Base interactions energy: -488.637 where: short stacking energy: -205.280 Base-Backbone interact. energy: -0.967 local terms energy: -199.593457 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -671.512921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.512921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.583680 (E_RNA) where: Base-Base interactions energy: -469.147 where: short stacking energy: -202.379 Base-Backbone interact. energy: 2.288 local terms energy: -205.724270 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -681.248156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.248156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.839304 (E_RNA) where: Base-Base interactions energy: -470.014 where: short stacking energy: -197.613 Base-Backbone interact. energy: -0.357 local terms energy: -211.467913 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -55.486 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -660.609452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.609452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.834789 (E_RNA) where: Base-Base interactions energy: -452.543 where: short stacking energy: -189.688 Base-Backbone interact. energy: -0.878 local terms energy: -208.413419 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -54.556 Dist. restrs. and SS energy: 1.225 (S_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: 160 Temperature: 1.250000 Total energy: -613.557032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.557032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.222965 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -186.009 Base-Backbone interact. energy: -0.993 local terms energy: -192.057779 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.351 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: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -613.027188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.027188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.547213 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -173.479 Base-Backbone interact. energy: -1.708 local terms energy: -180.768678 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -570.771001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182208 (E_RNA) where: Base-Base interactions energy: -405.902 where: short stacking energy: -167.841 Base-Backbone interact. energy: 0.494 local terms energy: -165.774765 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -34.483 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -768.246838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.246838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.555353 (E_RNA) where: Base-Base interactions energy: -548.572 where: short stacking energy: -231.679 Base-Backbone interact. energy: -1.225 local terms energy: -218.757870 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -60.998 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: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -757.510485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.510485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.828747 (E_RNA) where: Base-Base interactions energy: -532.329 where: short stacking energy: -235.562 Base-Backbone interact. energy: -0.661 local terms energy: -224.838094 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -64.895 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: 161 Temperature: 1.000000 Total energy: -728.216497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.216497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.076453 (E_RNA) where: Base-Base interactions energy: -506.427 where: short stacking energy: -219.625 Base-Backbone interact. energy: -1.247 local terms energy: -221.402971 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -63.000 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -696.841161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.841161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.311118 (E_RNA) where: Base-Base interactions energy: -486.248 where: short stacking energy: -211.528 Base-Backbone interact. energy: -1.347 local terms energy: -209.716341 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -682.916333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.916333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.337971 (E_RNA) where: Base-Base interactions energy: -483.801 where: short stacking energy: -205.416 Base-Backbone interact. energy: -2.531 local terms energy: -197.006480 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -686.531713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.531713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.847068 (E_RNA) where: Base-Base interactions energy: -479.482 where: short stacking energy: -216.680 Base-Backbone interact. energy: -0.915 local terms energy: -206.450185 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -64.128 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: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -656.584469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.584469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.884079 (E_RNA) where: Base-Base interactions energy: -459.598 where: short stacking energy: -186.470 Base-Backbone interact. energy: -0.035 local terms energy: -197.251379 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -52.130 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: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -629.348233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.348233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.713954 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -184.916 Base-Backbone interact. energy: 1.526 local terms energy: -188.013771 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -49.569 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: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -615.813353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.813353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.381875 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -172.086 Base-Backbone interact. energy: -2.398 local terms energy: -172.365503 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -581.761789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.761789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.292959 (E_RNA) where: Base-Base interactions energy: -413.250 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.420 local terms energy: -168.623015 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -765.414436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.414436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.838080 (E_RNA) where: Base-Base interactions energy: -534.207 where: short stacking energy: -215.986 Base-Backbone interact. energy: -0.798 local terms energy: -230.833088 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -757.146204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.146204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.328896 (E_RNA) where: Base-Base interactions energy: -535.421 where: short stacking energy: -221.386 Base-Backbone interact. energy: -1.787 local terms energy: -223.121416 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -59.401 Dist. restrs. and SS energy: 3.183 (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: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -715.576246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.576246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.142260 (E_RNA) where: Base-Base interactions energy: -502.206 where: short stacking energy: -225.566 Base-Backbone interact. energy: -1.293 local terms energy: -212.643457 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -58.768 Dist. restrs. and SS energy: 0.566 (S_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: 162 Temperature: 1.050000 Total energy: -719.879606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.879606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.130092 (E_RNA) where: Base-Base interactions energy: -507.382 where: short stacking energy: -226.207 Base-Backbone interact. energy: -0.377 local terms energy: -212.371042 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -57.179 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -710.856407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.856407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.573034 (E_RNA) where: Base-Base interactions energy: -488.679 where: short stacking energy: -209.324 Base-Backbone interact. energy: -2.054 local terms energy: -220.840247 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -649.580007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.580007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.421509 (E_RNA) where: Base-Base interactions energy: -470.246 where: short stacking energy: -208.240 Base-Backbone interact. energy: 0.017 local terms energy: -180.193351 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -656.463305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.463305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.259248 (E_RNA) where: Base-Base interactions energy: -455.857 where: short stacking energy: -191.430 Base-Backbone interact. energy: -1.272 local terms energy: -200.130586 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -663.927992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.927992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.897972 (E_RNA) where: Base-Base interactions energy: -462.433 where: short stacking energy: -196.415 Base-Backbone interact. energy: -2.313 local terms energy: -200.151182 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -603.201029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.201029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.161024 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -166.433 Base-Backbone interact. energy: -3.291 local terms energy: -170.387855 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -588.662455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766271 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.149 local terms energy: -172.867642 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -760.502671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.502671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.689728 (E_RNA) where: Base-Base interactions energy: -536.445 where: short stacking energy: -224.910 Base-Backbone interact. energy: -2.101 local terms energy: -222.143480 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -56.988 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: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -705.694116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.694116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.185515 (E_RNA) where: Base-Base interactions energy: -499.464 where: short stacking energy: -207.147 Base-Backbone interact. energy: -1.793 local terms energy: -205.928754 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -55.126 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -747.919744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.919744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.303539 (E_RNA) where: Base-Base interactions energy: -527.438 where: short stacking energy: -219.566 Base-Backbone interact. energy: -2.747 local terms energy: -218.117762 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -61.978 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -710.677958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.677958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.882258 (E_RNA) where: Base-Base interactions energy: -493.688 where: short stacking energy: -205.481 Base-Backbone interact. energy: -2.805 local terms energy: -215.389635 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -709.189446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.189446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.262587 (E_RNA) where: Base-Base interactions energy: -501.617 where: short stacking energy: -205.099 Base-Backbone interact. energy: -0.130 local terms energy: -207.515354 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -54.977 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: 163 Temperature: 1.150000 Total energy: -651.879748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.879748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.709462 (E_RNA) where: Base-Base interactions energy: -456.754 where: short stacking energy: -185.024 Base-Backbone interact. energy: -0.571 local terms energy: -199.384463 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -623.709123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.709123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.239883 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -175.216 Base-Backbone interact. energy: -0.554 local terms energy: -178.625099 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -582.808015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562296 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -160.794 Base-Backbone interact. energy: 0.395 local terms energy: -175.192943 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -606.109213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.109213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.121216 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -168.604 Base-Backbone interact. energy: 1.946 local terms energy: -181.544606 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 1.012 (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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -581.256924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.256924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678220 (E_RNA) where: Base-Base interactions energy: -403.795 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.394 local terms energy: -177.488530 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -41.775 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -754.144482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.144482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.991378 (E_RNA) where: Base-Base interactions energy: -519.915 where: short stacking energy: -218.112 Base-Backbone interact. energy: 0.203 local terms energy: -235.278759 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -63.101 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -735.754410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.754410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.899335 (E_RNA) where: Base-Base interactions energy: -507.512 where: short stacking energy: -216.615 Base-Backbone interact. energy: -0.966 local terms energy: -227.421985 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -59.289 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: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -718.514388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.514388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.940090 (E_RNA) where: Base-Base interactions energy: -490.486 where: short stacking energy: -207.102 Base-Backbone interact. energy: -1.660 local terms energy: -226.794862 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -58.723 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: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -704.207148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.207148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.044967 (E_RNA) where: Base-Base interactions energy: -497.384 where: short stacking energy: -197.074 Base-Backbone interact. energy: 0.907 local terms energy: -208.568313 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -676.697867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.697867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.108293 (E_RNA) where: Base-Base interactions energy: -460.123 where: short stacking energy: -210.179 Base-Backbone interact. energy: -2.014 local terms energy: -215.971392 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -679.451279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.451279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.680509 (E_RNA) where: Base-Base interactions energy: -482.379 where: short stacking energy: -190.804 Base-Backbone interact. energy: -2.294 local terms energy: -195.006965 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -53.704 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: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -688.180904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.180904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.589411 (E_RNA) where: Base-Base interactions energy: -478.683 where: short stacking energy: -184.631 Base-Backbone interact. energy: -2.904 local terms energy: -207.002667 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -48.761 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -607.188001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.188001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.061245 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -166.803 Base-Backbone interact. energy: -1.298 local terms energy: -184.432910 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -620.374939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.374939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.350063 (E_RNA) where: Base-Base interactions energy: -437.082 where: short stacking energy: -192.442 Base-Backbone interact. energy: -0.792 local terms energy: -184.475532 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -583.561150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.561150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.221671 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -178.409 Base-Backbone interact. energy: -0.275 local terms energy: -172.451553 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -774.212051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.212051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.430398 (E_RNA) where: Base-Base interactions energy: -547.458 where: short stacking energy: -232.146 Base-Backbone interact. energy: -0.945 local terms energy: -226.027226 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -65.676 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: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -768.040749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.040749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.170755 (E_RNA) where: Base-Base interactions energy: -535.725 where: short stacking energy: -228.471 Base-Backbone interact. energy: -1.409 local terms energy: -231.036970 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -65.707 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -720.560580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.560580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.287882 (E_RNA) where: Base-Base interactions energy: -502.468 where: short stacking energy: -200.526 Base-Backbone interact. energy: -0.663 local terms energy: -218.157007 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -57.368 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -690.785223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.785223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.879449 (E_RNA) where: Base-Base interactions energy: -474.179 where: short stacking energy: -200.020 Base-Backbone interact. energy: -2.040 local terms energy: -214.659815 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -64.558 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: 165 Temperature: 1.100000 Total energy: -710.952278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.952278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.262193 (E_RNA) where: Base-Base interactions energy: -489.450 where: short stacking energy: -207.157 Base-Backbone interact. energy: -0.138 local terms energy: -221.674191 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -65.110 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -658.498539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.498539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.645764 (E_RNA) where: Base-Base interactions energy: -463.552 where: short stacking energy: -183.136 Base-Backbone interact. energy: 0.740 local terms energy: -195.833529 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -48.230 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: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -651.341658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.341658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.166842 (E_RNA) where: Base-Base interactions energy: -450.903 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.432 local terms energy: -200.832556 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -635.384860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.384860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.955324 (E_RNA) where: Base-Base interactions energy: -454.161 where: short stacking energy: -181.261 Base-Backbone interact. energy: -1.055 local terms energy: -180.739685 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -613.422571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.422571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.247411 (E_RNA) where: Base-Base interactions energy: -446.115 where: short stacking energy: -183.643 Base-Backbone interact. energy: 0.936 local terms energy: -170.068955 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -601.049734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.049734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.532590 (E_RNA) where: Base-Base interactions energy: -444.740 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.635 local terms energy: -156.156899 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -757.001173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.001173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.732475 (E_RNA) where: Base-Base interactions energy: -534.261 where: short stacking energy: -224.796 Base-Backbone interact. energy: -1.992 local terms energy: -221.478904 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -62.267 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -764.667727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.667727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.765121 (E_RNA) where: Base-Base interactions energy: -543.635 where: short stacking energy: -233.828 Base-Backbone interact. energy: -1.365 local terms energy: -219.765781 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -64.617 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -703.223453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.223453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.604741 (E_RNA) where: Base-Base interactions energy: -502.321 where: short stacking energy: -216.250 Base-Backbone interact. energy: -0.199 local terms energy: -201.085323 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -57.561 Dist. restrs. and SS energy: 0.381 (S_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: 166 Temperature: 1.050000 Total energy: -708.484300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.484300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.628947 (E_RNA) where: Base-Base interactions energy: -495.822 where: short stacking energy: -214.222 Base-Backbone interact. energy: 0.037 local terms energy: -212.843755 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -57.977 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -690.202331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.202331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.043164 (E_RNA) where: Base-Base interactions energy: -491.547 where: short stacking energy: -209.225 Base-Backbone interact. energy: -0.387 local terms energy: -199.108572 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -57.727 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: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -668.628273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.628273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.094157 (E_RNA) where: Base-Base interactions energy: -467.261 where: short stacking energy: -197.741 Base-Backbone interact. energy: -1.529 local terms energy: -200.304297 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -626.453601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.453601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.110658 (E_RNA) where: Base-Base interactions energy: -438.922 where: short stacking energy: -184.864 Base-Backbone interact. energy: -0.554 local terms energy: -187.633838 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -629.348521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.348521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.348217 (E_RNA) where: Base-Base interactions energy: -438.837 where: short stacking energy: -188.824 Base-Backbone interact. energy: -0.532 local terms energy: -190.978963 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -603.254275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.254275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665545 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -185.901 Base-Backbone interact. energy: -1.423 local terms energy: -177.358689 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.106 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -591.141562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.141562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.655462 (E_RNA) where: Base-Base interactions energy: -420.812 where: short stacking energy: -176.205 Base-Backbone interact. energy: 1.109 local terms energy: -171.952362 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.514 (S_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: 167 Temperature: 0.900000 Total energy: -759.712713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.712713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.753997 (E_RNA) where: Base-Base interactions energy: -534.512 where: short stacking energy: -239.916 Base-Backbone interact. energy: -1.692 local terms energy: -223.550221 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -62.922 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -743.261865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.261865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.492896 (E_RNA) where: Base-Base interactions energy: -537.155 where: short stacking energy: -213.299 Base-Backbone interact. energy: -2.467 local terms energy: -203.870889 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -55.310 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -728.119565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.119565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.177400 (E_RNA) where: Base-Base interactions energy: -507.664 where: short stacking energy: -213.866 Base-Backbone interact. energy: -1.019 local terms energy: -219.495066 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -57.409 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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -706.635139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.635139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.353525 (E_RNA) where: Base-Base interactions energy: -494.970 where: short stacking energy: -210.915 Base-Backbone interact. energy: 0.979 local terms energy: -213.362427 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -662.575766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.575766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.713561 (E_RNA) where: Base-Base interactions energy: -459.241 where: short stacking energy: -198.174 Base-Backbone interact. energy: 0.047 local terms energy: -203.519424 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -49.042 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -644.971383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.971383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.309060 (E_RNA) where: Base-Base interactions energy: -477.912 where: short stacking energy: -207.986 Base-Backbone interact. energy: 0.888 local terms energy: -169.285158 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -637.875284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.875284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.208584 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -184.072 Base-Backbone interact. energy: -0.965 local terms energy: -201.224876 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -608.473576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.473576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.679473 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -178.525 Base-Backbone interact. energy: -0.180 local terms energy: -186.371401 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -615.726626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.726626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.166571 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -188.852 Base-Backbone interact. energy: -0.089 local terms energy: -173.174415 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -562.575335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756107 (E_RNA) where: Base-Base interactions energy: -394.294 where: short stacking energy: -166.031 Base-Backbone interact. energy: -1.684 local terms energy: -170.777227 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 4.181 (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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -755.034436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.034436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.124217 (E_RNA) where: Base-Base interactions energy: -517.959 where: short stacking energy: -220.935 Base-Backbone interact. energy: -1.190 local terms energy: -235.975577 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -63.436 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -749.381337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.381337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.511634 (E_RNA) where: Base-Base interactions energy: -511.418 where: short stacking energy: -234.559 Base-Backbone interact. energy: -0.277 local terms energy: -237.817053 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -66.782 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -690.140118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.140118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.607727 (E_RNA) where: Base-Base interactions energy: -490.797 where: short stacking energy: -201.986 Base-Backbone interact. energy: -1.779 local terms energy: -198.031897 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -54.250 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: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -717.474894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.474894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.117754 (E_RNA) where: Base-Base interactions energy: -497.255 where: short stacking energy: -209.689 Base-Backbone interact. energy: 0.878 local terms energy: -221.739974 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 0.643 (S_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: 168 Temperature: 1.100000 Total energy: -658.387384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.387384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.635586 (E_RNA) where: Base-Base interactions energy: -459.800 where: short stacking energy: -189.235 Base-Backbone interact. energy: -0.033 local terms energy: -198.802957 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -46.627 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: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -658.189095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.189095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.734636 (E_RNA) where: Base-Base interactions energy: -455.807 where: short stacking energy: -199.922 Base-Backbone interact. energy: -0.917 local terms energy: -202.010722 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -641.548433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.548433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.182914 (E_RNA) where: Base-Base interactions energy: -454.677 where: short stacking energy: -189.250 Base-Backbone interact. energy: -2.265 local terms energy: -185.241135 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -623.343886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.343886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734010 (E_RNA) where: Base-Base interactions energy: -455.716 where: short stacking energy: -185.670 Base-Backbone interact. energy: -0.623 local terms energy: -167.394801 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -40.085 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: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -603.432352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.768899 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -179.642 Base-Backbone interact. energy: -1.445 local terms energy: -162.326555 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -44.315 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: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -591.645689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.155976 (E_RNA) where: Base-Base interactions energy: -420.942 where: short stacking energy: -176.727 Base-Backbone interact. energy: 0.532 local terms energy: -171.746584 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -51.672 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -758.658459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.658459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.142626 (E_RNA) where: Base-Base interactions energy: -543.318 where: short stacking energy: -235.562 Base-Backbone interact. energy: -0.390 local terms energy: -216.434825 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -744.237679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.237679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.649431 (E_RNA) where: Base-Base interactions energy: -505.874 where: short stacking energy: -234.452 Base-Backbone interact. energy: -0.312 local terms energy: -238.462612 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -68.484 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -706.630595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.630595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.163721 (E_RNA) where: Base-Base interactions energy: -484.523 where: short stacking energy: -205.059 Base-Backbone interact. energy: -1.579 local terms energy: -221.061377 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -61.686 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -727.849097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.849097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.115865 (E_RNA) where: Base-Base interactions energy: -517.384 where: short stacking energy: -214.133 Base-Backbone interact. energy: 0.645 local terms energy: -211.376467 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -57.434 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: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -655.482109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.482109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.487804 (E_RNA) where: Base-Base interactions energy: -464.850 where: short stacking energy: -186.086 Base-Backbone interact. energy: -0.606 local terms energy: -191.032240 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -644.373169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.373169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.109746 (E_RNA) where: Base-Base interactions energy: -458.154 where: short stacking energy: -199.188 Base-Backbone interact. energy: 0.125 local terms energy: -187.079957 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -49.026 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -652.271704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.271704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.692746 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -202.405 Base-Backbone interact. energy: -1.454 local terms energy: -210.748282 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -621.282777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.282777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.199916 (E_RNA) where: Base-Base interactions energy: -460.590 where: short stacking energy: -179.483 Base-Backbone interact. energy: -1.813 local terms energy: -165.797823 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -640.499598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.499598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.057600 (E_RNA) where: Base-Base interactions energy: -458.685 where: short stacking energy: -194.737 Base-Backbone interact. energy: -1.330 local terms energy: -181.042444 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -571.623937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.623937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.941862 (E_RNA) where: Base-Base interactions energy: -401.322 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.997 local terms energy: -170.622280 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -755.748274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.748274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.802367 (E_RNA) where: Base-Base interactions energy: -532.839 where: short stacking energy: -222.590 Base-Backbone interact. energy: 2.609 local terms energy: -225.572360 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -60.056 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -742.283894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.283894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.877646 (E_RNA) where: Base-Base interactions energy: -529.571 where: short stacking energy: -231.589 Base-Backbone interact. energy: -1.429 local terms energy: -212.877676 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -726.117634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.117634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.322743 (E_RNA) where: Base-Base interactions energy: -512.792 where: short stacking energy: -208.990 Base-Backbone interact. energy: -1.049 local terms energy: -212.481160 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -59.743 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -698.855791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.855791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.501686 (E_RNA) where: Base-Base interactions energy: -509.022 where: short stacking energy: -216.088 Base-Backbone interact. energy: -0.583 local terms energy: -189.896106 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -678.016979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.016979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.471245 (E_RNA) where: Base-Base interactions energy: -473.857 where: short stacking energy: -192.913 Base-Backbone interact. energy: -1.189 local terms energy: -204.425942 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -662.620171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.620171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.553090 (E_RNA) where: Base-Base interactions energy: -472.307 where: short stacking energy: -185.819 Base-Backbone interact. energy: -1.490 local terms energy: -189.756603 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -622.716780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.716780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.752198 (E_RNA) where: Base-Base interactions energy: -444.402 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.827 local terms energy: -181.522332 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 4.035 (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: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -654.905848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.905848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.523126 (E_RNA) where: Base-Base interactions energy: -453.320 where: short stacking energy: -201.634 Base-Backbone interact. energy: -0.402 local terms energy: -201.800705 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -612.500530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.500530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.256308 (E_RNA) where: Base-Base interactions energy: -445.117 where: short stacking energy: -175.846 Base-Backbone interact. energy: -1.547 local terms energy: -166.592250 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -575.426902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.200611 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -172.860 Base-Backbone interact. energy: -1.382 local terms energy: -165.732673 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -756.684874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.684874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.987711 (E_RNA) where: Base-Base interactions energy: -533.787 where: short stacking energy: -227.940 Base-Backbone interact. energy: -0.724 local terms energy: -222.476495 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -61.000 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -742.729295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.729295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.935423 (E_RNA) where: Base-Base interactions energy: -522.079 where: short stacking energy: -225.576 Base-Backbone interact. energy: -1.856 local terms energy: -220.001208 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -60.565 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -744.923510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.923510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.882151 (E_RNA) where: Base-Base interactions energy: -517.958 where: short stacking energy: -223.994 Base-Backbone interact. energy: -2.306 local terms energy: -225.617656 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -62.372 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -679.845865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.845865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.421091 (E_RNA) where: Base-Base interactions energy: -477.943 where: short stacking energy: -200.974 Base-Backbone interact. energy: -1.441 local terms energy: -201.037127 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -688.356899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.356899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.032798 (E_RNA) where: Base-Base interactions energy: -488.653 where: short stacking energy: -219.718 Base-Backbone interact. energy: 1.244 local terms energy: -202.623940 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -683.466759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.466759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.047225 (E_RNA) where: Base-Base interactions energy: -481.194 where: short stacking energy: -199.012 Base-Backbone interact. energy: 4.134 local terms energy: -207.987764 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -640.176645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.176645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.731040 (E_RNA) where: Base-Base interactions energy: -468.006 where: short stacking energy: -186.736 Base-Backbone interact. energy: 2.203 local terms energy: -178.927802 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -48.775 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -656.722798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.722798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.274977 (E_RNA) where: Base-Base interactions energy: -465.444 where: short stacking energy: -203.527 Base-Backbone interact. energy: 2.926 local terms energy: -194.757028 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -606.545170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.545170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.860847 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -179.897 Base-Backbone interact. energy: -0.255 local terms energy: -171.377068 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -51.069 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -557.708279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.708279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.584943 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -162.728 Base-Backbone interact. energy: 0.134 local terms energy: -156.864691 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -766.072021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.072021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.203728 (E_RNA) where: Base-Base interactions energy: -533.932 where: short stacking energy: -230.445 Base-Backbone interact. energy: -0.220 local terms energy: -232.051884 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -65.507 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -738.163745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.163745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.629119 (E_RNA) where: Base-Base interactions energy: -527.995 where: short stacking energy: -221.011 Base-Backbone interact. energy: -1.650 local terms energy: -209.984668 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -707.437229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.437229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.802678 (E_RNA) where: Base-Base interactions energy: -495.328 where: short stacking energy: -218.558 Base-Backbone interact. energy: 0.434 local terms energy: -212.908397 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -56.463 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: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -735.217967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.217967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.622456 (E_RNA) where: Base-Base interactions energy: -521.838 where: short stacking energy: -217.329 Base-Backbone interact. energy: -1.378 local terms energy: -215.406431 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -47.781 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -62.370 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -675.394243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.394243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.528841 (E_RNA) where: Base-Base interactions energy: -465.177 where: short stacking energy: -211.982 Base-Backbone interact. energy: -1.951 local terms energy: -209.401490 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 1.135 (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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -646.441047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.441047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.397183 (E_RNA) where: Base-Base interactions energy: -455.982 where: short stacking energy: -186.869 Base-Backbone interact. energy: -0.956 local terms energy: -190.458941 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -644.672024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.672024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.856995 (E_RNA) where: Base-Base interactions energy: -445.111 where: short stacking energy: -183.486 Base-Backbone interact. energy: -0.513 local terms energy: -199.232519 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -54.488 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -658.557620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.557620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.491724 (E_RNA) where: Base-Base interactions energy: -464.373 where: short stacking energy: -203.445 Base-Backbone interact. energy: -1.502 local terms energy: -195.616423 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -592.667563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.667563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956283 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -163.026 Base-Backbone interact. energy: 0.672 local terms energy: -171.338275 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -37.872 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: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -580.745027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.745027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.278569 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -173.268 Base-Backbone interact. energy: 1.161 local terms energy: -161.929672 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -760.768002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.768002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.366924 (E_RNA) where: Base-Base interactions energy: -522.210 where: short stacking energy: -244.158 Base-Backbone interact. energy: -0.066 local terms energy: -239.090062 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -61.747 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -736.084892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.084892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.090233 (E_RNA) where: Base-Base interactions energy: -510.789 where: short stacking energy: -217.947 Base-Backbone interact. energy: -0.139 local terms energy: -226.162253 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -59.429 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -693.592735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.592735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.106185 (E_RNA) where: Base-Base interactions energy: -478.488 where: short stacking energy: -199.789 Base-Backbone interact. energy: -0.916 local terms energy: -214.702126 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -708.948165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.948165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.892920 (E_RNA) where: Base-Base interactions energy: -488.820 where: short stacking energy: -207.367 Base-Backbone interact. energy: -1.207 local terms energy: -219.865735 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -61.105 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -685.701236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.701236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.151566 (E_RNA) where: Base-Base interactions energy: -480.588 where: short stacking energy: -199.883 Base-Backbone interact. energy: -2.389 local terms energy: -204.175203 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -654.902187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.902187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.175620 (E_RNA) where: Base-Base interactions energy: -459.360 where: short stacking energy: -195.815 Base-Backbone interact. energy: 0.023 local terms energy: -196.838675 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. 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: -656.184267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.184267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.593074 (E_RNA) where: Base-Base interactions energy: -447.216 where: short stacking energy: -187.614 Base-Backbone interact. energy: 1.601 local terms energy: -210.977635 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -53.101 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -619.112865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.112865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.256417 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -172.253 Base-Backbone interact. energy: 1.732 local terms energy: -191.407218 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -606.932349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.932349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.544309 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -187.530 Base-Backbone interact. energy: -1.663 local terms energy: -173.932541 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -558.938588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.938588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.728808 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -172.905 Base-Backbone interact. energy: -2.861 local terms energy: -155.287326 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -757.711141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.711141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.588082 (E_RNA) where: Base-Base interactions energy: -538.717 where: short stacking energy: -229.292 Base-Backbone interact. energy: -0.939 local terms energy: -218.931884 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -61.032 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -772.063442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.063442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.265171 (E_RNA) where: Base-Base interactions energy: -538.962 where: short stacking energy: -230.805 Base-Backbone interact. energy: -0.779 local terms energy: -232.524578 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -63.190 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -680.558221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.558221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.736748 (E_RNA) where: Base-Base interactions energy: -478.790 where: short stacking energy: -200.209 Base-Backbone interact. energy: -0.478 local terms energy: -201.468266 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -47.375 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: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -696.876559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.876559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.181577 (E_RNA) where: Base-Base interactions energy: -480.979 where: short stacking energy: -206.774 Base-Backbone interact. energy: 0.070 local terms energy: -217.273082 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -59.480 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -678.140997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.140997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.890142 (E_RNA) where: Base-Base interactions energy: -472.663 where: short stacking energy: -198.018 Base-Backbone interact. energy: -0.477 local terms energy: -206.749608 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -668.285208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.285208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.407538 (E_RNA) where: Base-Base interactions energy: -473.592 where: short stacking energy: -195.927 Base-Backbone interact. energy: -1.475 local terms energy: -193.340348 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -53.749 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -655.795110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.795110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.148073 (E_RNA) where: Base-Base interactions energy: -453.707 where: short stacking energy: -180.137 Base-Backbone interact. energy: -0.739 local terms energy: -202.702698 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 1.353 (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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -599.157370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.157370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001392 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -174.653 Base-Backbone interact. energy: 0.529 local terms energy: -181.123350 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -608.942722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.942722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.213329 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -175.549 Base-Backbone interact. energy: 0.224 local terms energy: -169.223529 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -43.318 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: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -577.355678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.355678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.762338 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -161.605 Base-Backbone interact. energy: -1.866 local terms energy: -166.668346 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -38.617 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -757.375262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.375262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.053458 (E_RNA) where: Base-Base interactions energy: -522.827 where: short stacking energy: -216.642 Base-Backbone interact. energy: 0.191 local terms energy: -235.416930 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: 0.678 (S_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: 175 Temperature: 0.950000 Total energy: -740.836642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.836642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.073617 (E_RNA) where: Base-Base interactions energy: -525.052 where: short stacking energy: -222.718 Base-Backbone interact. energy: -0.664 local terms energy: -215.356915 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -61.086 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -685.281921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.281921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.471528 (E_RNA) where: Base-Base interactions energy: -475.376 where: short stacking energy: -214.395 Base-Backbone interact. energy: -2.252 local terms energy: -207.843172 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -58.313 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: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -721.656173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.656173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.072171 (E_RNA) where: Base-Base interactions energy: -506.619 where: short stacking energy: -220.287 Base-Backbone interact. energy: -0.951 local terms energy: -214.502718 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -695.788925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.788925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.059698 (E_RNA) where: Base-Base interactions energy: -498.814 where: short stacking energy: -200.129 Base-Backbone interact. energy: -0.825 local terms energy: -197.420599 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -671.584201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.584201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.393471 (E_RNA) where: Base-Base interactions energy: -467.452 where: short stacking energy: -196.880 Base-Backbone interact. energy: -0.601 local terms energy: -204.339930 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -56.741 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -623.619387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.619387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.668627 (E_RNA) where: Base-Base interactions energy: -443.187 where: short stacking energy: -191.701 Base-Backbone interact. energy: -0.022 local terms energy: -181.459715 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 1.049 (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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -615.406080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.406080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.768241 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.118 local terms energy: -188.452240 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -591.822842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.494360 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -172.703 Base-Backbone interact. energy: 2.459 local terms energy: -177.302144 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -570.472494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.100931 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.420 local terms energy: -167.348035 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -765.684518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.684518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.194310 (E_RNA) where: Base-Base interactions energy: -524.452 where: short stacking energy: -240.089 Base-Backbone interact. energy: -1.362 local terms energy: -241.381223 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -69.593 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -745.481131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.481131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.796712 (E_RNA) where: Base-Base interactions energy: -521.377 where: short stacking energy: -212.545 Base-Backbone interact. energy: -2.265 local terms energy: -222.154267 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -61.541 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: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -741.254786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.254786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.672089 (E_RNA) where: Base-Base interactions energy: -512.121 where: short stacking energy: -228.018 Base-Backbone interact. energy: 0.576 local terms energy: -230.127461 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -64.940 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -699.725189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.725189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.228963 (E_RNA) where: Base-Base interactions energy: -498.901 where: short stacking energy: -221.869 Base-Backbone interact. energy: -0.660 local terms energy: -200.667480 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -675.502031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.502031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.818581 (E_RNA) where: Base-Base interactions energy: -474.611 where: short stacking energy: -188.780 Base-Backbone interact. energy: -1.915 local terms energy: -199.292619 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -49.368 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -652.317354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.317354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.029487 (E_RNA) where: Base-Base interactions energy: -461.659 where: short stacking energy: -196.640 Base-Backbone interact. energy: -0.978 local terms energy: -190.392528 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -635.337459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.337459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.430925 (E_RNA) where: Base-Base interactions energy: -452.297 where: short stacking energy: -181.324 Base-Backbone interact. energy: -0.297 local terms energy: -183.837420 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -642.702620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.702620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.366252 (E_RNA) where: Base-Base interactions energy: -455.346 where: short stacking energy: -180.082 Base-Backbone interact. energy: -0.666 local terms energy: -188.354497 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -590.969571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.969571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.909414 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -160.673 Base-Backbone interact. energy: 1.287 local terms energy: -182.025837 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -571.028155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.028155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.375496 (E_RNA) where: Base-Base interactions energy: -398.984 where: short stacking energy: -181.196 Base-Backbone interact. energy: 0.711 local terms energy: -175.103265 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -768.178281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.178281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.061573 (E_RNA) where: Base-Base interactions energy: -540.316 where: short stacking energy: -237.320 Base-Backbone interact. energy: -2.284 local terms energy: -226.462124 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: 0.883 (S_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: 177 Temperature: 0.950000 Total energy: -751.659932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.659932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.227271 (E_RNA) where: Base-Base interactions energy: -524.635 where: short stacking energy: -217.346 Base-Backbone interact. energy: -1.412 local terms energy: -226.181064 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -62.183 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: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -741.320151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.320151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.536209 (E_RNA) where: Base-Base interactions energy: -518.368 where: short stacking energy: -237.045 Base-Backbone interact. energy: -0.476 local terms energy: -223.692247 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -708.965620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.965620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.408488 (E_RNA) where: Base-Base interactions energy: -500.640 where: short stacking energy: -220.151 Base-Backbone interact. energy: -1.466 local terms energy: -207.302676 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -61.574 Dist. restrs. and SS energy: 0.443 (S_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: 177 Temperature: 1.100000 Total energy: -664.886450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.886450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.230775 (E_RNA) where: Base-Base interactions energy: -468.753 where: short stacking energy: -192.098 Base-Backbone interact. energy: -0.394 local terms energy: -196.083755 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -47.371 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -665.091857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.091857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.608916 (E_RNA) where: Base-Base interactions energy: -468.945 where: short stacking energy: -205.739 Base-Backbone interact. energy: 0.038 local terms energy: -196.702342 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -608.440219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.440219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.072833 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -173.155 Base-Backbone interact. energy: -1.092 local terms energy: -180.936283 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -652.697344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.697344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.948668 (E_RNA) where: Base-Base interactions energy: -472.512 where: short stacking energy: -185.625 Base-Backbone interact. energy: -1.023 local terms energy: -179.413335 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -52.298 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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -629.407591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.407591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.889619 (E_RNA) where: Base-Base interactions energy: -446.578 where: short stacking energy: -183.240 Base-Backbone interact. energy: -1.370 local terms energy: -181.941890 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -581.940171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.940171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.643075 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -176.268 Base-Backbone interact. energy: -0.225 local terms energy: -163.818170 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -769.892353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.892353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.512498 (E_RNA) where: Base-Base interactions energy: -529.504 where: short stacking energy: -227.992 Base-Backbone interact. energy: -1.044 local terms energy: -239.964602 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -70.213 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -753.924685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.924685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.938459 (E_RNA) where: Base-Base interactions energy: -518.195 where: short stacking energy: -232.372 Base-Backbone interact. energy: -1.438 local terms energy: -235.304554 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -65.633 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -728.479092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.479092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.822546 (E_RNA) where: Base-Base interactions energy: -505.484 where: short stacking energy: -221.910 Base-Backbone interact. energy: -0.457 local terms energy: -222.881251 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -64.422 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: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -727.027679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.027679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.438308 (E_RNA) where: Base-Base interactions energy: -519.294 where: short stacking energy: -226.188 Base-Backbone interact. energy: 1.420 local terms energy: -209.564114 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -55.763 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -681.634115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.634115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.129470 (E_RNA) where: Base-Base interactions energy: -485.625 where: short stacking energy: -199.961 Base-Backbone interact. energy: -0.715 local terms energy: -195.788630 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -653.757282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.757282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.951569 (E_RNA) where: Base-Base interactions energy: -462.082 where: short stacking energy: -186.119 Base-Backbone interact. energy: -2.219 local terms energy: -189.650484 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -48.371 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -653.917899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.917899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.772734 (E_RNA) where: Base-Base interactions energy: -467.118 where: short stacking energy: -190.177 Base-Backbone interact. energy: -1.297 local terms energy: -186.358100 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -617.046375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.046375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.538947 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -191.043 Base-Backbone interact. energy: -0.923 local terms energy: -185.567474 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -42.845 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: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -604.363232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.299214 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.415 local terms energy: -169.325345 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -556.492651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.492651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.989940 (E_RNA) where: Base-Base interactions energy: -401.805 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.835 local terms energy: -154.350656 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -42.351 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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -760.162838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.162838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.865633 (E_RNA) where: Base-Base interactions energy: -533.319 where: short stacking energy: -230.097 Base-Backbone interact. energy: -2.390 local terms energy: -225.156745 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -745.330733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.330733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.849375 (E_RNA) where: Base-Base interactions energy: -500.999 where: short stacking energy: -203.096 Base-Backbone interact. energy: -1.577 local terms energy: -243.273638 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -66.214 Dist. restrs. and SS energy: 0.519 (S_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: 179 Temperature: 1.000000 Total energy: -734.977137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.977137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.998597 (E_RNA) where: Base-Base interactions energy: -510.995 where: short stacking energy: -226.593 Base-Backbone interact. energy: -1.099 local terms energy: -222.904326 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -59.851 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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -707.918030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.918030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.696769 (E_RNA) where: Base-Base interactions energy: -491.848 where: short stacking energy: -213.312 Base-Backbone interact. energy: -1.106 local terms energy: -215.743233 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -65.354 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -669.504023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.504023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.900947 (E_RNA) where: Base-Base interactions energy: -459.163 where: short stacking energy: -199.434 Base-Backbone interact. energy: -0.758 local terms energy: -209.980113 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -56.784 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: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -641.878010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.878010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.143478 (E_RNA) where: Base-Base interactions energy: -462.336 where: short stacking energy: -209.189 Base-Backbone interact. energy: -0.279 local terms energy: -179.528290 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -53.187 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -633.981042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.981042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.119400 (E_RNA) where: Base-Base interactions energy: -455.763 where: short stacking energy: -184.469 Base-Backbone interact. energy: -0.658 local terms energy: -177.698015 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -43.414 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: 179 Temperature: 1.250000 Total energy: -633.893925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.893925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.220135 (E_RNA) where: Base-Base interactions energy: -451.857 where: short stacking energy: -173.507 Base-Backbone interact. energy: -2.231 local terms energy: -180.131986 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -44.888 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -612.961965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.961965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.573987 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -177.065 Base-Backbone interact. energy: -0.031 local terms energy: -191.473573 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -591.103753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667363 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.966 local terms energy: -157.277288 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -31.043 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: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -759.428945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.428945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.490003 (E_RNA) where: Base-Base interactions energy: -538.619 where: short stacking energy: -238.008 Base-Backbone interact. energy: -2.388 local terms energy: -218.483831 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -63.275 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: 180 Temperature: 0.950000 Total energy: -754.382104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.382104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.792481 (E_RNA) where: Base-Base interactions energy: -534.082 where: short stacking energy: -222.519 Base-Backbone interact. energy: -1.362 local terms energy: -219.348710 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -740.537035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.537035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.938617 (E_RNA) where: Base-Base interactions energy: -512.494 where: short stacking energy: -221.109 Base-Backbone interact. energy: -1.428 local terms energy: -227.015986 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -65.338 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -712.660256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.660256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.120188 (E_RNA) where: Base-Base interactions energy: -495.420 where: short stacking energy: -212.324 Base-Backbone interact. energy: -1.220 local terms energy: -216.479765 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -61.054 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: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -694.177664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.177664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.460691 (E_RNA) where: Base-Base interactions energy: -491.616 where: short stacking energy: -219.343 Base-Backbone interact. energy: -2.049 local terms energy: -201.795176 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 1.283 (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: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -630.547973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.547973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.444566 (E_RNA) where: Base-Base interactions energy: -446.715 where: short stacking energy: -181.597 Base-Backbone interact. energy: -1.290 local terms energy: -183.439104 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -627.788578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.788578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.967980 (E_RNA) where: Base-Base interactions energy: -443.787 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.732 local terms energy: -183.449877 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -43.172 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: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -605.802374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.507784 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -173.376 Base-Backbone interact. energy: -1.296 local terms energy: -174.234934 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -43.316 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -602.295863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.295863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430684 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -180.074 Base-Backbone interact. energy: 1.057 local terms energy: -170.062284 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 1.135 (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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -545.027148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.027148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.995917 (E_RNA) where: Base-Base interactions energy: -371.789 where: short stacking energy: -154.631 Base-Backbone interact. energy: 1.608 local terms energy: -176.815118 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -746.154530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.154530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.447914 (E_RNA) where: Base-Base interactions energy: -509.941 where: short stacking energy: -216.655 Base-Backbone interact. energy: -1.078 local terms energy: -235.429391 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -67.985 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: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -758.245844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.245844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.424609 (E_RNA) where: Base-Base interactions energy: -529.439 where: short stacking energy: -220.856 Base-Backbone interact. energy: -0.486 local terms energy: -228.499005 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -67.335 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -738.507929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.507929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.089045 (E_RNA) where: Base-Base interactions energy: -514.243 where: short stacking energy: -219.160 Base-Backbone interact. energy: -1.403 local terms energy: -223.443086 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -64.712 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -703.021977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.021977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.210684 (E_RNA) where: Base-Base interactions energy: -491.194 where: short stacking energy: -215.186 Base-Backbone interact. energy: -1.440 local terms energy: -210.576562 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -61.781 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -689.433832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.433832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.002727 (E_RNA) where: Base-Base interactions energy: -488.781 where: short stacking energy: -207.608 Base-Backbone interact. energy: 1.067 local terms energy: -202.288200 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -669.429706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.429706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.721807 (E_RNA) where: Base-Base interactions energy: -475.465 where: short stacking energy: -197.490 Base-Backbone interact. energy: -0.213 local terms energy: -194.044015 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -50.626 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -623.512735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.512735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.053812 (E_RNA) where: Base-Base interactions energy: -433.615 where: short stacking energy: -187.227 Base-Backbone interact. energy: -1.006 local terms energy: -189.432895 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -621.426821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.426821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.921530 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.596 local terms energy: -192.226735 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -609.379466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.379466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.215130 (E_RNA) where: Base-Base interactions energy: -434.734 where: short stacking energy: -177.568 Base-Backbone interact. energy: -1.975 local terms energy: -173.506522 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -546.578215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.578215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.817969 (E_RNA) where: Base-Base interactions energy: -393.260 where: short stacking energy: -152.059 Base-Backbone interact. energy: 0.875 local terms energy: -154.433597 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -30.305 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: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -765.554901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.554901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.186426 (E_RNA) where: Base-Base interactions energy: -533.267 where: short stacking energy: -230.423 Base-Backbone interact. energy: -1.929 local terms energy: -230.989707 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -733.557428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.557428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.747197 (E_RNA) where: Base-Base interactions energy: -521.244 where: short stacking energy: -216.234 Base-Backbone interact. energy: -1.588 local terms energy: -210.915284 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -53.264 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -740.315498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.315498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.526424 (E_RNA) where: Base-Base interactions energy: -516.313 where: short stacking energy: -207.219 Base-Backbone interact. energy: -1.512 local terms energy: -222.700665 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -702.448592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.448592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.897815 (E_RNA) where: Base-Base interactions energy: -475.022 where: short stacking energy: -203.394 Base-Backbone interact. energy: -1.511 local terms energy: -226.364589 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -660.303348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.303348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.551099 (E_RNA) where: Base-Base interactions energy: -477.732 where: short stacking energy: -200.714 Base-Backbone interact. energy: -1.942 local terms energy: -181.877730 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -666.530928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.530928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.076634 (E_RNA) where: Base-Base interactions energy: -451.587 where: short stacking energy: -177.687 Base-Backbone interact. energy: -2.290 local terms energy: -213.200110 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -54.782 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -646.628125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.628125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.174405 (E_RNA) where: Base-Base interactions energy: -461.261 where: short stacking energy: -188.412 Base-Backbone interact. energy: -1.878 local terms energy: -185.036075 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -636.134901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.134901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.798735 (E_RNA) where: Base-Base interactions energy: -456.561 where: short stacking energy: -183.653 Base-Backbone interact. energy: -0.430 local terms energy: -179.807233 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.664 (S_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: 182 Temperature: 1.300000 Total energy: -591.833697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.833697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284116 (E_RNA) where: Base-Base interactions energy: -407.605 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.662 local terms energy: -184.017428 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -567.264006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.765107 (E_RNA) where: Base-Base interactions energy: -413.338 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.134 local terms energy: -160.293574 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 6.501 (S_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: 183 Temperature: 0.900000 Total energy: -771.044709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.044709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.124936 (E_RNA) where: Base-Base interactions energy: -541.096 where: short stacking energy: -246.023 Base-Backbone interact. energy: -0.585 local terms energy: -229.443988 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -68.907 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -745.178258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.178258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.035586 (E_RNA) where: Base-Base interactions energy: -526.753 where: short stacking energy: -221.323 Base-Backbone interact. energy: -1.637 local terms energy: -220.645608 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -715.227851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.227851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.119804 (E_RNA) where: Base-Base interactions energy: -503.118 where: short stacking energy: -221.083 Base-Backbone interact. energy: 0.337 local terms energy: -213.338421 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -671.241184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.241184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.841295 (E_RNA) where: Base-Base interactions energy: -468.457 where: short stacking energy: -194.653 Base-Backbone interact. energy: -1.056 local terms energy: -202.327544 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -48.926 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: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -678.057177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.057177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.571197 (E_RNA) where: Base-Base interactions energy: -478.068 where: short stacking energy: -192.153 Base-Backbone interact. energy: -1.112 local terms energy: -199.391406 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -666.428728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.428728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.855942 (E_RNA) where: Base-Base interactions energy: -469.892 where: short stacking energy: -193.333 Base-Backbone interact. energy: -1.376 local terms energy: -195.588333 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -50.348 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: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -660.856703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.856703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.518829 (E_RNA) where: Base-Base interactions energy: -468.176 where: short stacking energy: -186.310 Base-Backbone interact. energy: -0.660 local terms energy: -192.682128 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -616.701030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.701030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.381534 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -183.670 Base-Backbone interact. energy: 0.186 local terms energy: -179.567740 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -564.348816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.348816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.342376 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -157.012 Base-Backbone interact. energy: -1.562 local terms energy: -175.091805 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -543.180362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.180362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.539951 (E_RNA) where: Base-Base interactions energy: -399.776 where: short stacking energy: -175.544 Base-Backbone interact. energy: -1.654 local terms energy: -147.110269 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 5.360 (S_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: 184 Temperature: 0.900000 Total energy: -784.531488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.531488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.587477 (E_RNA) where: Base-Base interactions energy: -550.834 where: short stacking energy: -228.939 Base-Backbone interact. energy: -1.265 local terms energy: -235.488569 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -763.404393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.404393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.619088 (E_RNA) where: Base-Base interactions energy: -549.014 where: short stacking energy: -233.751 Base-Backbone interact. energy: 0.090 local terms energy: -214.695140 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -68.281 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -715.073327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.073327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.247546 (E_RNA) where: Base-Base interactions energy: -497.715 where: short stacking energy: -217.720 Base-Backbone interact. energy: -2.010 local terms energy: -218.522829 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: 3.174 (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: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -694.353505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.353505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.222133 (E_RNA) where: Base-Base interactions energy: -482.048 where: short stacking energy: -220.631 Base-Backbone interact. energy: -0.380 local terms energy: -212.794417 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -57.271 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -686.033480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.033480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.273860 (E_RNA) where: Base-Base interactions energy: -480.406 where: short stacking energy: -196.826 Base-Backbone interact. energy: -0.724 local terms energy: -205.143511 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -54.462 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: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -648.997123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.997123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.431182 (E_RNA) where: Base-Base interactions energy: -456.991 where: short stacking energy: -184.831 Base-Backbone interact. energy: -0.972 local terms energy: -191.467772 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -43.310 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: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -642.370889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.370889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.022802 (E_RNA) where: Base-Base interactions energy: -450.742 where: short stacking energy: -195.560 Base-Backbone interact. energy: -1.213 local terms energy: -194.067358 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -608.266182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.266182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.395031 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -176.061 Base-Backbone interact. energy: -0.737 local terms energy: -192.000307 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -47.181 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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -590.813740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.813740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.186609 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -163.658 Base-Backbone interact. energy: 0.278 local terms energy: -184.973381 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 2.373 (S_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: 184 Temperature: 1.350000 Total energy: -569.211663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.211663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354399 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -153.344 Base-Backbone interact. energy: 1.624 local terms energy: -171.693890 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -37.060 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -774.214229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.214229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.695776 (E_RNA) where: Base-Base interactions energy: -554.401 where: short stacking energy: -247.793 Base-Backbone interact. energy: -0.926 local terms energy: -219.369072 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -746.859662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.859662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.022156 (E_RNA) where: Base-Base interactions energy: -524.350 where: short stacking energy: -206.503 Base-Backbone interact. energy: -0.143 local terms energy: -222.529032 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -57.778 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: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -740.595607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.595607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.884514 (E_RNA) where: Base-Base interactions energy: -517.152 where: short stacking energy: -234.361 Base-Backbone interact. energy: -0.134 local terms energy: -223.598350 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -66.128 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -706.259918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.259918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.626790 (E_RNA) where: Base-Base interactions energy: -502.618 where: short stacking energy: -217.977 Base-Backbone interact. energy: -2.071 local terms energy: -201.937548 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -59.757 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -690.713196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.713196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.260360 (E_RNA) where: Base-Base interactions energy: -492.743 where: short stacking energy: -203.361 Base-Backbone interact. energy: -2.254 local terms energy: -196.263477 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -642.681758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.681758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.275437 (E_RNA) where: Base-Base interactions energy: -453.190 where: short stacking energy: -183.010 Base-Backbone interact. energy: 0.276 local terms energy: -190.361372 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -613.507807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.507807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.638166 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -173.616 Base-Backbone interact. energy: -1.430 local terms energy: -179.834084 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -42.430 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -600.169062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.169062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.726175 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -179.512 Base-Backbone interact. energy: -1.556 local terms energy: -176.598236 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -605.867798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.867798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266759 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -177.523 Base-Backbone interact. energy: -0.768 local terms energy: -173.661058 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -36.209 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: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -518.510739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.105233 (E_RNA) where: Base-Base interactions energy: -362.063 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.559 local terms energy: -158.483325 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -771.401935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.401935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.709968 (E_RNA) where: Base-Base interactions energy: -546.619 where: short stacking energy: -228.875 Base-Backbone interact. energy: -1.832 local terms energy: -223.258928 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -62.596 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: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -748.619121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.619121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.978254 (E_RNA) where: Base-Base interactions energy: -529.178 where: short stacking energy: -233.845 Base-Backbone interact. energy: 0.170 local terms energy: -219.970153 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -62.677 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -747.690652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.690652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.792905 (E_RNA) where: Base-Base interactions energy: -515.070 where: short stacking energy: -221.842 Base-Backbone interact. energy: 0.079 local terms energy: -232.801859 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -65.037 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: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -708.971276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.971276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.528551 (E_RNA) where: Base-Base interactions energy: -495.162 where: short stacking energy: -213.891 Base-Backbone interact. energy: -1.507 local terms energy: -212.858953 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -57.950 Dist. restrs. and SS energy: 0.557 (S_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: 186 Temperature: 1.100000 Total energy: -681.816563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.816563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.107873 (E_RNA) where: Base-Base interactions energy: -480.903 where: short stacking energy: -194.683 Base-Backbone interact. energy: -0.756 local terms energy: -200.448630 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -50.471 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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -681.905860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.905860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.468871 (E_RNA) where: Base-Base interactions energy: -475.269 where: short stacking energy: -197.041 Base-Backbone interact. energy: -0.940 local terms energy: -206.260574 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -615.957728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.957728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.473439 (E_RNA) where: Base-Base interactions energy: -462.614 where: short stacking energy: -180.199 Base-Backbone interact. energy: -0.950 local terms energy: -152.908896 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -612.120998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.120998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.074945 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -175.719 Base-Backbone interact. energy: 1.240 local terms energy: -181.439688 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -607.865540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.865540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.356748 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -176.402 Base-Backbone interact. energy: -0.576 local terms energy: -176.016466 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.491 (S_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: 186 Temperature: 1.350000 Total energy: -517.323846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.323846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.481123 (E_RNA) where: Base-Base interactions energy: -378.874 where: short stacking energy: -155.257 Base-Backbone interact. energy: -1.769 local terms energy: -141.837702 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 5.157 (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: 187 Temperature: 0.900000 Total energy: -771.560022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.560022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.724170 (E_RNA) where: Base-Base interactions energy: -547.327 where: short stacking energy: -224.076 Base-Backbone interact. energy: -4.291 local terms energy: -220.105640 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -55.727 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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -759.290811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.290811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.711298 (E_RNA) where: Base-Base interactions energy: -545.898 where: short stacking energy: -235.062 Base-Backbone interact. energy: -1.415 local terms energy: -212.398698 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -63.782 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: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -724.268091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.268091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.544544 (E_RNA) where: Base-Base interactions energy: -498.611 where: short stacking energy: -220.178 Base-Backbone interact. energy: -0.559 local terms energy: -225.375144 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -64.780 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: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -667.287233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.287233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.884413 (E_RNA) where: Base-Base interactions energy: -468.778 where: short stacking energy: -192.509 Base-Backbone interact. energy: 0.462 local terms energy: -199.568490 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -710.057881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.057881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.052933 (E_RNA) where: Base-Base interactions energy: -497.664 where: short stacking energy: -220.745 Base-Backbone interact. energy: -1.776 local terms energy: -211.612964 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -58.917 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -665.707733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.707733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.455034 (E_RNA) where: Base-Base interactions energy: -478.617 where: short stacking energy: -194.251 Base-Backbone interact. energy: -0.844 local terms energy: -186.994640 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -609.570670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032034 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -164.958 Base-Backbone interact. energy: -1.667 local terms energy: -180.895376 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -597.959570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.959570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118904 (E_RNA) where: Base-Base interactions energy: -428.661 where: short stacking energy: -174.078 Base-Backbone interact. energy: -1.823 local terms energy: -168.634540 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 1.159 (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: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -627.901808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.901808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.896051 (E_RNA) where: Base-Base interactions energy: -452.913 where: short stacking energy: -180.682 Base-Backbone interact. energy: -0.197 local terms energy: -179.785355 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -526.990747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.990747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.374806 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.386 local terms energy: -170.185851 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -756.032736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.032736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.367724 (E_RNA) where: Base-Base interactions energy: -520.070 where: short stacking energy: -223.018 Base-Backbone interact. energy: -1.782 local terms energy: -234.516228 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -60.443 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: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -754.025855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.025855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.194372 (E_RNA) where: Base-Base interactions energy: -537.540 where: short stacking energy: -222.771 Base-Backbone interact. energy: -0.082 local terms energy: -216.573031 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -60.402 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: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -735.781277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.781277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.004174 (E_RNA) where: Base-Base interactions energy: -508.389 where: short stacking energy: -221.305 Base-Backbone interact. energy: -1.367 local terms energy: -226.247421 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -62.926 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: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -702.363622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.363622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.597613 (E_RNA) where: Base-Base interactions energy: -495.464 where: short stacking energy: -201.489 Base-Backbone interact. energy: -0.732 local terms energy: -206.401930 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -54.439 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -688.982779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.982779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.040264 (E_RNA) where: Base-Base interactions energy: -480.162 where: short stacking energy: -202.564 Base-Backbone interact. energy: -0.856 local terms energy: -209.022239 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 1.057 (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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -658.771759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.771759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.454601 (E_RNA) where: Base-Base interactions energy: -471.986 where: short stacking energy: -193.412 Base-Backbone interact. energy: -0.208 local terms energy: -188.260355 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -641.112276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.112276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.343170 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -181.338 Base-Backbone interact. energy: -0.625 local terms energy: -198.557906 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -51.640 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: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -601.468381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.468381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804883 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.657 local terms energy: -177.927045 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -593.648348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.648348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.900597 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -183.059 Base-Backbone interact. energy: -0.973 local terms energy: -173.571795 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 6.252 (S_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: 188 Temperature: 1.350000 Total energy: -533.758076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.758076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.215940 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -154.704 Base-Backbone interact. energy: 0.451 local terms energy: -144.854159 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 3.458 (S_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: 189 Temperature: 0.900000 Total energy: -769.170681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.350277 (E_RNA) where: Base-Base interactions energy: -535.100 where: short stacking energy: -232.349 Base-Backbone interact. energy: -0.171 local terms energy: -234.079743 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -61.709 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: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -744.930969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.930969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.188773 (E_RNA) where: Base-Base interactions energy: -516.824 where: short stacking energy: -232.745 Base-Backbone interact. energy: -0.288 local terms energy: -228.076288 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -68.554 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: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -748.561543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.561543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.246074 (E_RNA) where: Base-Base interactions energy: -527.936 where: short stacking energy: -223.326 Base-Backbone interact. energy: -1.397 local terms energy: -219.913191 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -710.752827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.752827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.119957 (E_RNA) where: Base-Base interactions energy: -504.591 where: short stacking energy: -205.343 Base-Backbone interact. energy: -0.354 local terms energy: -206.175555 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -54.634 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: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -703.805353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.805353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.803413 (E_RNA) where: Base-Base interactions energy: -497.119 where: short stacking energy: -218.200 Base-Backbone interact. energy: -1.157 local terms energy: -206.527599 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -668.366135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.366135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.760043 (E_RNA) where: Base-Base interactions energy: -473.469 where: short stacking energy: -210.774 Base-Backbone interact. energy: -2.024 local terms energy: -193.267374 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -56.382 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -669.673073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.673073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.769966 (E_RNA) where: Base-Base interactions energy: -474.969 where: short stacking energy: -189.427 Base-Backbone interact. energy: -0.972 local terms energy: -195.828683 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -618.640782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.640782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.386378 (E_RNA) where: Base-Base interactions energy: -429.558 where: short stacking energy: -176.100 Base-Backbone interact. energy: 0.321 local terms energy: -190.149611 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -559.001246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.001246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.091380 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.260 local terms energy: -174.955597 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -548.794050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.794050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.027777 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.070 local terms energy: -150.387330 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -771.766675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.766675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.200603 (E_RNA) where: Base-Base interactions energy: -528.044 where: short stacking energy: -231.235 Base-Backbone interact. energy: -3.374 local terms energy: -240.782771 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -68.676 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: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -736.344780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.344780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.528848 (E_RNA) where: Base-Base interactions energy: -526.542 where: short stacking energy: -222.434 Base-Backbone interact. energy: -1.333 local terms energy: -208.654501 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -62.509 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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -734.521995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.521995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.808946 (E_RNA) where: Base-Base interactions energy: -516.770 where: short stacking energy: -214.474 Base-Backbone interact. energy: -1.042 local terms energy: -216.996583 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -58.782 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -732.144346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.144346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.293724 (E_RNA) where: Base-Base interactions energy: -521.533 where: short stacking energy: -209.139 Base-Backbone interact. energy: -1.755 local terms energy: -209.005188 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -58.246 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: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -693.614581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.614581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.113087 (E_RNA) where: Base-Base interactions energy: -502.061 where: short stacking energy: -204.442 Base-Backbone interact. energy: -0.310 local terms energy: -191.742197 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -656.066472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.066472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.318345 (E_RNA) where: Base-Base interactions energy: -456.751 where: short stacking energy: -198.424 Base-Backbone interact. energy: 0.989 local terms energy: -200.556808 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -59.963 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -636.571337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.571337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.475232 (E_RNA) where: Base-Base interactions energy: -442.179 where: short stacking energy: -179.546 Base-Backbone interact. energy: -0.724 local terms energy: -194.572058 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -649.292951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.292951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.497017 (E_RNA) where: Base-Base interactions energy: -463.054 where: short stacking energy: -182.453 Base-Backbone interact. energy: -0.978 local terms energy: -187.464718 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -578.466322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.466322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.435014 (E_RNA) where: Base-Base interactions energy: -395.553 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.771 local terms energy: -184.111228 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -538.407736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.407736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.704652 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -148.951 Base-Backbone interact. energy: -1.117 local terms energy: -153.907350 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -761.450858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.450858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.574471 (E_RNA) where: Base-Base interactions energy: -524.199 where: short stacking energy: -232.016 Base-Backbone interact. energy: -0.661 local terms energy: -236.714856 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -64.790 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -755.814520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.814520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.179564 (E_RNA) where: Base-Base interactions energy: -534.366 where: short stacking energy: -235.329 Base-Backbone interact. energy: 0.526 local terms energy: -222.339448 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -64.439 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: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -716.219107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.219107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.572675 (E_RNA) where: Base-Base interactions energy: -513.247 where: short stacking energy: -206.824 Base-Backbone interact. energy: -1.544 local terms energy: -201.781182 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -53.687 Dist. restrs. and SS energy: 0.354 (S_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: 191 Temperature: 1.050000 Total energy: -694.548821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.548821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.867503 (E_RNA) where: Base-Base interactions energy: -490.238 where: short stacking energy: -205.866 Base-Backbone interact. energy: -2.476 local terms energy: -202.153157 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -56.149 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: 191 Temperature: 1.100000 Total energy: -695.417041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.417041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.874994 (E_RNA) where: Base-Base interactions energy: -487.059 where: short stacking energy: -204.402 Base-Backbone interact. energy: -0.301 local terms energy: -208.514695 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -663.966318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.966318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.322002 (E_RNA) where: Base-Base interactions energy: -461.343 where: short stacking energy: -191.653 Base-Backbone interact. energy: -0.884 local terms energy: -202.095056 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -53.390 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: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -645.240153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.240153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.848761 (E_RNA) where: Base-Base interactions energy: -459.384 where: short stacking energy: -196.944 Base-Backbone interact. energy: -1.954 local terms energy: -184.510403 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -613.956671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.956671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.379455 (E_RNA) where: Base-Base interactions energy: -429.130 where: short stacking energy: -175.453 Base-Backbone interact. energy: -0.348 local terms energy: -184.901682 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -570.160636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.785293 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.094 local terms energy: -173.863869 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -564.512017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.749956 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -165.591 Base-Backbone interact. energy: 0.737 local terms energy: -163.549081 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 1.238 (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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -781.284554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.284554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.552495 (E_RNA) where: Base-Base interactions energy: -552.196 where: short stacking energy: -241.774 Base-Backbone interact. energy: -0.813 local terms energy: -228.543700 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -68.025 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: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -746.582765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.582765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.009801 (E_RNA) where: Base-Base interactions energy: -524.287 where: short stacking energy: -213.192 Base-Backbone interact. energy: -1.065 local terms energy: -221.657872 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -62.692 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -718.782496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.782496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.604188 (E_RNA) where: Base-Base interactions energy: -510.563 where: short stacking energy: -206.110 Base-Backbone interact. energy: -1.600 local terms energy: -209.441318 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -60.806 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -690.352461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.352461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.805198 (E_RNA) where: Base-Base interactions energy: -477.499 where: short stacking energy: -210.805 Base-Backbone interact. energy: -0.551 local terms energy: -212.755733 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -690.442998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.442998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.972378 (E_RNA) where: Base-Base interactions energy: -510.615 where: short stacking energy: -214.318 Base-Backbone interact. energy: -1.202 local terms energy: -179.155652 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -651.994578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.994578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.157289 (E_RNA) where: Base-Base interactions energy: -459.470 where: short stacking energy: -193.594 Base-Backbone interact. energy: -1.314 local terms energy: -191.372666 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -50.895 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -632.193526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.193526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.769505 (E_RNA) where: Base-Base interactions energy: -441.932 where: short stacking energy: -182.329 Base-Backbone interact. energy: 0.417 local terms energy: -191.254946 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -657.372980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.372980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.487376 (E_RNA) where: Base-Base interactions energy: -462.398 where: short stacking energy: -179.876 Base-Backbone interact. energy: -2.110 local terms energy: -192.980093 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -43.074 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -613.008532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.008532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.378595 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -180.182 Base-Backbone interact. energy: -0.377 local terms energy: -189.319354 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -546.049831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.863990 (E_RNA) where: Base-Base interactions energy: -389.744 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.600 local terms energy: -159.519209 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. 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: -756.735312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.735312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.115129 (E_RNA) where: Base-Base interactions energy: -522.708 where: short stacking energy: -238.116 Base-Backbone interact. energy: -1.191 local terms energy: -233.215402 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 0.380 (S_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: 193 Temperature: 0.950000 Total energy: -749.411415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.411415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.857891 (E_RNA) where: Base-Base interactions energy: -521.629 where: short stacking energy: -221.444 Base-Backbone interact. energy: -1.854 local terms energy: -226.375161 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -61.740 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -736.052004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.052004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.853355 (E_RNA) where: Base-Base interactions energy: -519.142 where: short stacking energy: -205.231 Base-Backbone interact. energy: -0.647 local terms energy: -220.064147 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 3.801 (S_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: 193 Temperature: 1.050000 Total energy: -700.778150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.778150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.177766 (E_RNA) where: Base-Base interactions energy: -486.378 where: short stacking energy: -209.776 Base-Backbone interact. energy: -0.047 local terms energy: -214.752873 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -57.122 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -673.473216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.473216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.063337 (E_RNA) where: Base-Base interactions energy: -482.304 where: short stacking energy: -201.879 Base-Backbone interact. energy: -1.030 local terms energy: -190.729495 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -50.719 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: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -670.374399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.374399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.550719 (E_RNA) where: Base-Base interactions energy: -481.592 where: short stacking energy: -203.559 Base-Backbone interact. energy: -1.770 local terms energy: -189.188935 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -658.974124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.974124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.051549 (E_RNA) where: Base-Base interactions energy: -460.340 where: short stacking energy: -175.840 Base-Backbone interact. energy: -1.654 local terms energy: -197.057880 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -42.750 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -622.261989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.261989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.296892 (E_RNA) where: Base-Base interactions energy: -455.502 where: short stacking energy: -175.132 Base-Backbone interact. energy: -1.741 local terms energy: -166.053813 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -623.888308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.888308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.190456 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -183.432 Base-Backbone interact. energy: -1.185 local terms energy: -186.264778 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -49.511 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: 193 Temperature: 1.350000 Total energy: -536.052092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.052092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.971412 (E_RNA) where: Base-Base interactions energy: -362.179 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.071 local terms energy: -176.720843 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -764.803106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.803106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.018571 (E_RNA) where: Base-Base interactions energy: -538.875 where: short stacking energy: -228.028 Base-Backbone interact. energy: -0.490 local terms energy: -225.653956 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -61.419 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -739.247392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.247392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.364549 (E_RNA) where: Base-Base interactions energy: -521.517 where: short stacking energy: -223.799 Base-Backbone interact. energy: -0.191 local terms energy: -217.655993 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -57.723 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -738.145606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.145606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.883846 (E_RNA) where: Base-Base interactions energy: -522.363 where: short stacking energy: -225.592 Base-Backbone interact. energy: -2.218 local terms energy: -216.303083 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -61.680 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -692.983881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.983881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.383118 (E_RNA) where: Base-Base interactions energy: -482.550 where: short stacking energy: -193.582 Base-Backbone interact. energy: -0.570 local terms energy: -210.263493 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -55.264 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -672.527260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.527260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.765466 (E_RNA) where: Base-Base interactions energy: -480.040 where: short stacking energy: -197.259 Base-Backbone interact. energy: -1.517 local terms energy: -193.208383 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -701.092948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.092948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.351202 (E_RNA) where: Base-Base interactions energy: -496.912 where: short stacking energy: -211.248 Base-Backbone interact. energy: 0.412 local terms energy: -204.851949 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -664.846739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.846739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.443585 (E_RNA) where: Base-Base interactions energy: -455.938 where: short stacking energy: -180.853 Base-Backbone interact. energy: 0.278 local terms energy: -209.783979 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.597 (S_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: -621.726015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.726015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.450903 (E_RNA) where: Base-Base interactions energy: -452.202 where: short stacking energy: -181.716 Base-Backbone interact. energy: 4.681 local terms energy: -175.929363 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -581.644292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.644292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.816803 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.753 local terms energy: -179.211849 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -35.273 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -527.653610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.653610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.011375 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -145.807 Base-Backbone interact. energy: -1.186 local terms energy: -151.966230 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -755.649850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.649850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.681012 (E_RNA) where: Base-Base interactions energy: -524.141 where: short stacking energy: -217.506 Base-Backbone interact. energy: -1.522 local terms energy: -231.018146 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -761.645535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.645535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.611212 (E_RNA) where: Base-Base interactions energy: -547.240 where: short stacking energy: -231.447 Base-Backbone interact. energy: -1.443 local terms energy: -215.927965 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -730.535108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.535108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.884370 (E_RNA) where: Base-Base interactions energy: -501.660 where: short stacking energy: -222.506 Base-Backbone interact. energy: -1.369 local terms energy: -227.856271 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -63.268 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: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -712.361482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.361482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.486939 (E_RNA) where: Base-Base interactions energy: -504.696 where: short stacking energy: -205.154 Base-Backbone interact. energy: -0.723 local terms energy: -208.068451 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -684.182454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.182454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.433149 (E_RNA) where: Base-Base interactions energy: -476.774 where: short stacking energy: -208.407 Base-Backbone interact. energy: -1.242 local terms energy: -206.416923 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -52.453 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: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -670.583716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.583716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.753608 (E_RNA) where: Base-Base interactions energy: -473.913 where: short stacking energy: -187.205 Base-Backbone interact. energy: -0.671 local terms energy: -196.169451 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -49.283 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: 195 Temperature: 1.200000 Total energy: -654.649566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.649566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.942918 (E_RNA) where: Base-Base interactions energy: -469.756 where: short stacking energy: -188.628 Base-Backbone interact. energy: -1.094 local terms energy: -184.093044 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -47.693 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: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -640.534486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.534486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.126797 (E_RNA) where: Base-Base interactions energy: -469.599 where: short stacking energy: -185.437 Base-Backbone interact. energy: 0.581 local terms energy: -174.108560 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -591.982863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.982863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.768676 (E_RNA) where: Base-Base interactions energy: -410.555 where: short stacking energy: -168.744 Base-Backbone interact. energy: -1.473 local terms energy: -180.741014 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -521.905412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.905412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.171659 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -159.946 Base-Backbone interact. energy: -2.245 local terms energy: -155.368634 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -763.712454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.712454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.185202 (E_RNA) where: Base-Base interactions energy: -541.593 where: short stacking energy: -219.326 Base-Backbone interact. energy: -1.559 local terms energy: -225.033145 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -60.348 Dist. restrs. and SS energy: 4.473 (S_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: 196 Temperature: 0.950000 Total energy: -737.768938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.768938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.040761 (E_RNA) where: Base-Base interactions energy: -526.432 where: short stacking energy: -221.850 Base-Backbone interact. energy: -2.382 local terms energy: -209.226416 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -59.125 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: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -714.843715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.843715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.226232 (E_RNA) where: Base-Base interactions energy: -504.207 where: short stacking energy: -215.067 Base-Backbone interact. energy: -0.632 local terms energy: -210.387710 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -58.960 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: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -706.692523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.692523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.747822 (E_RNA) where: Base-Base interactions energy: -509.976 where: short stacking energy: -200.008 Base-Backbone interact. energy: -1.844 local terms energy: -195.927780 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -682.350793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.350793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.755923 (E_RNA) where: Base-Base interactions energy: -492.458 where: short stacking energy: -207.201 Base-Backbone interact. energy: -1.520 local terms energy: -188.777995 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.405 (S_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: 196 Temperature: 1.150000 Total energy: -683.920007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.920007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.319725 (E_RNA) where: Base-Base interactions energy: -499.853 where: short stacking energy: -211.319 Base-Backbone interact. energy: -1.106 local terms energy: -183.360849 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -648.974267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.974267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.865838 (E_RNA) where: Base-Base interactions energy: -457.724 where: short stacking energy: -200.615 Base-Backbone interact. energy: -2.039 local terms energy: -190.102264 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -630.314578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.314578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.622010 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -196.354 Base-Backbone interact. energy: -0.211 local terms energy: -190.460690 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -51.565 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -522.390540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.390540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643987 (E_RNA) where: Base-Base interactions energy: -361.574 where: short stacking energy: -167.043 Base-Backbone interact. energy: 0.463 local terms energy: -175.533390 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 14.253 (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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -553.219690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.748943 (E_RNA) where: Base-Base interactions energy: -376.666 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.260 local terms energy: -176.823110 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -754.113213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.113213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.492903 (E_RNA) where: Base-Base interactions energy: -524.033 where: short stacking energy: -228.103 Base-Backbone interact. energy: -0.049 local terms energy: -230.410961 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -723.382120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.382120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.431518 (E_RNA) where: Base-Base interactions energy: -503.366 where: short stacking energy: -219.734 Base-Backbone interact. energy: -0.476 local terms energy: -219.589396 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -61.823 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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -721.695981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.695981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.937304 (E_RNA) where: Base-Base interactions energy: -511.096 where: short stacking energy: -206.929 Base-Backbone interact. energy: -2.117 local terms energy: -208.723967 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -58.125 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: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -702.549422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.549422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.667717 (E_RNA) where: Base-Base interactions energy: -495.204 where: short stacking energy: -200.666 Base-Backbone interact. energy: 0.061 local terms energy: -207.524701 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -54.040 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: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -701.724853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.724853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.176104 (E_RNA) where: Base-Base interactions energy: -480.667 where: short stacking energy: -211.092 Base-Backbone interact. energy: -0.628 local terms energy: -221.881102 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -691.361425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.361425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.598491 (E_RNA) where: Base-Base interactions energy: -495.320 where: short stacking energy: -195.187 Base-Backbone interact. energy: -1.709 local terms energy: -194.569523 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -636.238336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.238336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.039777 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -177.251 Base-Backbone interact. energy: 2.374 local terms energy: -199.378876 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -631.013014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.013014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.360315 (E_RNA) where: Base-Base interactions energy: -448.452 where: short stacking energy: -185.723 Base-Backbone interact. energy: -1.272 local terms energy: -181.636785 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -44.786 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -535.287176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.287176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.192692 (E_RNA) where: Base-Base interactions energy: -369.430 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.517 local terms energy: -168.245897 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -588.415112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050307 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -164.959 Base-Backbone interact. energy: -1.095 local terms energy: -174.592562 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -750.531290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.531290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.756201 (E_RNA) where: Base-Base interactions energy: -526.597 where: short stacking energy: -246.856 Base-Backbone interact. energy: -0.277 local terms energy: -223.882175 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -69.470 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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -711.709262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.709262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.955158 (E_RNA) where: Base-Base interactions energy: -506.225 where: short stacking energy: -206.278 Base-Backbone interact. energy: -0.868 local terms energy: -204.861792 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -51.232 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: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -748.190619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.190619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.317489 (E_RNA) where: Base-Base interactions energy: -529.079 where: short stacking energy: -225.354 Base-Backbone interact. energy: -1.236 local terms energy: -218.002697 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -64.170 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: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -728.186830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.186830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.622021 (E_RNA) where: Base-Base interactions energy: -533.881 where: short stacking energy: -219.315 Base-Backbone interact. energy: -2.634 local terms energy: -192.106504 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -704.796745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.796745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.614713 (E_RNA) where: Base-Base interactions energy: -500.105 where: short stacking energy: -211.759 Base-Backbone interact. energy: -1.046 local terms energy: -205.463799 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -652.940177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.940177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.609926 (E_RNA) where: Base-Base interactions energy: -469.889 where: short stacking energy: -200.103 Base-Backbone interact. energy: -0.402 local terms energy: -183.319232 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -625.381350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.381350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.535895 (E_RNA) where: Base-Base interactions energy: -450.629 where: short stacking energy: -184.162 Base-Backbone interact. energy: 1.083 local terms energy: -176.990157 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -633.208207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.208207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.592164 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -196.779 Base-Backbone interact. energy: -1.933 local terms energy: -186.856339 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -625.525574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.525574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.228666 (E_RNA) where: Base-Base interactions energy: -456.215 where: short stacking energy: -179.825 Base-Backbone interact. energy: 0.028 local terms energy: -170.042074 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -512.415857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.415857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.833461 (E_RNA) where: Base-Base interactions energy: -380.207 where: short stacking energy: -148.914 Base-Backbone interact. energy: 0.412 local terms energy: -134.038305 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -766.214548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.214548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.405662 (E_RNA) where: Base-Base interactions energy: -542.069 where: short stacking energy: -232.527 Base-Backbone interact. energy: -0.002 local terms energy: -224.334285 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -62.042 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: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -763.005637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.005637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.233854 (E_RNA) where: Base-Base interactions energy: -541.492 where: short stacking energy: -240.314 Base-Backbone interact. energy: 1.029 local terms energy: -222.771012 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -67.487 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -704.678848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.678848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.071398 (E_RNA) where: Base-Base interactions energy: -497.486 where: short stacking energy: -194.316 Base-Backbone interact. energy: -1.721 local terms energy: -205.864248 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -54.835 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -707.922810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.922810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.444154 (E_RNA) where: Base-Base interactions energy: -500.553 where: short stacking energy: -208.588 Base-Backbone interact. energy: -0.440 local terms energy: -208.451799 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -55.091 Dist. restrs. and SS energy: 1.521 (S_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: -701.348367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.348367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.532670 (E_RNA) where: Base-Base interactions energy: -498.202 where: short stacking energy: -202.984 Base-Backbone interact. energy: -0.937 local terms energy: -203.392900 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -61.864 Dist. restrs. and SS energy: 1.184 (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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -639.822358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.822358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.622512 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -186.735 Base-Backbone interact. energy: -0.839 local terms energy: -193.345570 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -654.467028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.467028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.197684 (E_RNA) where: Base-Base interactions energy: -455.459 where: short stacking energy: -195.630 Base-Backbone interact. energy: -0.661 local terms energy: -200.077655 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -614.715365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.715365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.025660 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -182.799 Base-Backbone interact. energy: -0.266 local terms energy: -183.656028 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -628.251513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.251513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.514876 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -188.704 Base-Backbone interact. energy: 1.569 local terms energy: -197.568256 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -45.388 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -542.731424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.731424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.545814 (E_RNA) where: Base-Base interactions energy: -376.894 where: short stacking energy: -159.628 Base-Backbone interact. energy: 1.391 local terms energy: -169.042157 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -776.806724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.806724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.146866 (E_RNA) where: Base-Base interactions energy: -549.909 where: short stacking energy: -242.086 Base-Backbone interact. energy: -0.497 local terms energy: -226.741358 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -63.150 Dist. restrs. and SS energy: 0.340 (S_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: -738.301125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.301125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.498463 (E_RNA) where: Base-Base interactions energy: -511.454 where: short stacking energy: -226.643 Base-Backbone interact. energy: -1.468 local terms energy: -225.576004 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -63.001 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -720.236860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.236860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.475723 (E_RNA) where: Base-Base interactions energy: -514.216 where: short stacking energy: -207.728 Base-Backbone interact. energy: -2.218 local terms energy: -204.041235 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -54.295 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: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -698.906085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.906085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.546301 (E_RNA) where: Base-Base interactions energy: -483.800 where: short stacking energy: -198.549 Base-Backbone interact. energy: -0.615 local terms energy: -215.132189 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -700.099447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.099447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.600911 (E_RNA) where: Base-Base interactions energy: -513.777 where: short stacking energy: -204.433 Base-Backbone interact. energy: -0.143 local terms energy: -186.681505 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: 0.501 (S_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: 200 Temperature: 1.150000 Total energy: -631.841538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.841538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.944486 (E_RNA) where: Base-Base interactions energy: -452.712 where: short stacking energy: -179.827 Base-Backbone interact. energy: -0.195 local terms energy: -179.037302 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -43.257 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: 200 Temperature: 1.200000 Total energy: -657.843843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.843843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.476212 (E_RNA) where: Base-Base interactions energy: -470.130 where: short stacking energy: -193.953 Base-Backbone interact. energy: -0.879 local terms energy: -187.467483 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -637.616486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.616486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.027967 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -193.288 Base-Backbone interact. energy: -0.890 local terms energy: -204.659124 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -52.974 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: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -629.769729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.769729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.304101 (E_RNA) where: Base-Base interactions energy: -440.082 where: short stacking energy: -181.428 Base-Backbone interact. energy: -1.004 local terms energy: -189.218181 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.910 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: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -567.891928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844566 (E_RNA) where: Base-Base interactions energy: -401.998 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.557 local terms energy: -166.289523 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -776.215115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.215115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.713087 (E_RNA) where: Base-Base interactions energy: -546.370 where: short stacking energy: -230.100 Base-Backbone interact. energy: 0.222 local terms energy: -230.565636 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -63.782 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: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -728.063695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.063695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.115827 (E_RNA) where: Base-Base interactions energy: -507.008 where: short stacking energy: -210.202 Base-Backbone interact. energy: -2.192 local terms energy: -218.915582 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -57.702 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: 201 Temperature: 1.000000 Total energy: -712.643488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.643488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.342227 (E_RNA) where: Base-Base interactions energy: -515.278 where: short stacking energy: -203.927 Base-Backbone interact. energy: -0.872 local terms energy: -197.192172 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -700.134711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.134711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.674347 (E_RNA) where: Base-Base interactions energy: -486.819 where: short stacking energy: -221.101 Base-Backbone interact. energy: -1.022 local terms energy: -213.833261 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -61.015 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -692.987441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.987441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.241067 (E_RNA) where: Base-Base interactions energy: -492.940 where: short stacking energy: -200.344 Base-Backbone interact. energy: -0.587 local terms energy: -200.713779 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -665.289062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.289062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.022762 (E_RNA) where: Base-Base interactions energy: -474.304 where: short stacking energy: -186.533 Base-Backbone interact. energy: 1.916 local terms energy: -193.635089 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.734 (S_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: -626.147788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.147788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.594895 (E_RNA) where: Base-Base interactions energy: -453.818 where: short stacking energy: -177.818 Base-Backbone interact. energy: 2.177 local terms energy: -174.953319 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -636.753224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.753224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.462090 (E_RNA) where: Base-Base interactions energy: -468.983 where: short stacking energy: -183.900 Base-Backbone interact. energy: -0.149 local terms energy: -168.330041 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -609.019325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.019325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.018831 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -170.831 Base-Backbone interact. energy: 0.209 local terms energy: -187.959365 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -555.578354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.578354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.463352 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -155.610 Base-Backbone interact. energy: 1.198 local terms energy: -166.409355 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -747.616952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.616952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.616952 (E_RNA) where: Base-Base interactions energy: -527.386 where: short stacking energy: -231.508 Base-Backbone interact. energy: -1.158 local terms energy: -219.073331 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -749.630710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.630710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.141514 (E_RNA) where: Base-Base interactions energy: -532.120 where: short stacking energy: -219.769 Base-Backbone interact. energy: -0.980 local terms energy: -217.041861 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -58.504 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: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -729.790196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.790196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.474269 (E_RNA) where: Base-Base interactions energy: -506.070 where: short stacking energy: -208.695 Base-Backbone interact. energy: -2.860 local terms energy: -222.544724 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -706.455107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.455107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.123006 (E_RNA) where: Base-Base interactions energy: -495.675 where: short stacking energy: -213.969 Base-Backbone interact. energy: 0.163 local terms energy: -212.610847 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -710.955724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.955724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.544571 (E_RNA) where: Base-Base interactions energy: -520.223 where: short stacking energy: -221.728 Base-Backbone interact. energy: -0.563 local terms energy: -191.758636 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -683.351145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.351145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.504160 (E_RNA) where: Base-Base interactions energy: -486.984 where: short stacking energy: -211.085 Base-Backbone interact. energy: -0.786 local terms energy: -195.734457 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -53.373 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: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -632.359244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.359244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.469383 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -173.137 Base-Backbone interact. energy: -1.048 local terms energy: -190.199699 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -43.097 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -612.628756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.628756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.942858 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.930 local terms energy: -184.829237 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -616.583577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.583577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.238081 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -173.759 Base-Backbone interact. energy: -1.949 local terms energy: -176.265769 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -567.580745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.172677 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.366 local terms energy: -166.293228 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -741.787135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.787135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.379613 (E_RNA) where: Base-Base interactions energy: -523.651 where: short stacking energy: -210.776 Base-Backbone interact. energy: -2.861 local terms energy: -216.867383 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -742.610284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.610284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.818920 (E_RNA) where: Base-Base interactions energy: -527.598 where: short stacking energy: -221.406 Base-Backbone interact. energy: -0.704 local terms energy: -214.517080 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -59.914 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: 203 Temperature: 1.000000 Total energy: -731.999145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.999145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.990953 (E_RNA) where: Base-Base interactions energy: -519.048 where: short stacking energy: -221.264 Base-Backbone interact. energy: -2.326 local terms energy: -211.617154 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -709.593708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.593708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.837190 (E_RNA) where: Base-Base interactions energy: -497.996 where: short stacking energy: -203.616 Base-Backbone interact. energy: -2.873 local terms energy: -209.968264 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -669.713128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.713128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.142796 (E_RNA) where: Base-Base interactions energy: -467.493 where: short stacking energy: -202.386 Base-Backbone interact. energy: 0.585 local terms energy: -203.234836 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -52.476 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -643.219648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.219648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.018413 (E_RNA) where: Base-Base interactions energy: -461.346 where: short stacking energy: -177.004 Base-Backbone interact. energy: -0.626 local terms energy: -182.045986 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -638.936174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.936174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.940998 (E_RNA) where: Base-Base interactions energy: -441.588 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.983 local terms energy: -197.370560 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 1.005 (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: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -646.319149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.319149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.123518 (E_RNA) where: Base-Base interactions energy: -472.156 where: short stacking energy: -206.535 Base-Backbone interact. energy: -1.044 local terms energy: -173.923712 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -642.778616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.778616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.216164 (E_RNA) where: Base-Base interactions energy: -462.505 where: short stacking energy: -193.021 Base-Backbone interact. energy: -0.200 local terms energy: -181.511523 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -549.279389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.279389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.469431 (E_RNA) where: Base-Base interactions energy: -384.379 where: short stacking energy: -158.223 Base-Backbone interact. energy: -2.425 local terms energy: -166.665813 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 4.190 (S_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: 204 Temperature: 0.900000 Total energy: -747.276492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.276492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.466001 (E_RNA) where: Base-Base interactions energy: -512.043 where: short stacking energy: -229.141 Base-Backbone interact. energy: -1.410 local terms energy: -236.013423 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -749.780142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.780142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.246620 (E_RNA) where: Base-Base interactions energy: -538.794 where: short stacking energy: -224.330 Base-Backbone interact. energy: -2.626 local terms energy: -209.827458 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -738.034129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.034129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.816663 (E_RNA) where: Base-Base interactions energy: -524.641 where: short stacking energy: -224.257 Base-Backbone interact. energy: -0.659 local terms energy: -214.516870 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -699.023184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.023184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.333675 (E_RNA) where: Base-Base interactions energy: -491.929 where: short stacking energy: -202.500 Base-Backbone interact. energy: -2.416 local terms energy: -205.988465 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -661.114985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.114985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.525305 (E_RNA) where: Base-Base interactions energy: -457.248 where: short stacking energy: -195.572 Base-Backbone interact. energy: -0.722 local terms energy: -203.554831 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -643.461768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.461768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.691795 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -193.933 Base-Backbone interact. energy: -1.672 local terms energy: -203.340591 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -51.086 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: 204 Temperature: 1.200000 Total energy: -632.858984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.858984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.627331 (E_RNA) where: Base-Base interactions energy: -452.838 where: short stacking energy: -190.035 Base-Backbone interact. energy: -1.265 local terms energy: -179.524595 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -652.869809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.869809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.402971 (E_RNA) where: Base-Base interactions energy: -462.612 where: short stacking energy: -201.759 Base-Backbone interact. energy: -1.403 local terms energy: -189.388428 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -609.775543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.775543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.572772 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -171.651 Base-Backbone interact. energy: 0.687 local terms energy: -171.370009 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -529.026962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.026962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.742381 (E_RNA) where: Base-Base interactions energy: -384.401 where: short stacking energy: -156.471 Base-Backbone interact. energy: -1.744 local terms energy: -147.596768 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 4.715 (S_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: 205 Temperature: 0.900000 Total energy: -750.489827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.489827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.891188 (E_RNA) where: Base-Base interactions energy: -517.621 where: short stacking energy: -228.809 Base-Backbone interact. energy: -1.920 local terms energy: -231.349851 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -63.622 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: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -743.323523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.323523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.494827 (E_RNA) where: Base-Base interactions energy: -524.210 where: short stacking energy: -227.689 Base-Backbone interact. energy: -0.078 local terms energy: -219.206911 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -56.880 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -747.531427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.531427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.942790 (E_RNA) where: Base-Base interactions energy: -530.346 where: short stacking energy: -227.058 Base-Backbone interact. energy: -2.354 local terms energy: -216.242401 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -60.826 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -701.083450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.083450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.162999 (E_RNA) where: Base-Base interactions energy: -493.103 where: short stacking energy: -207.545 Base-Backbone interact. energy: -0.323 local terms energy: -209.736895 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: 2.080 (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: 205 Temperature: 1.100000 Total energy: -687.564071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.564071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.054647 (E_RNA) where: Base-Base interactions energy: -463.919 where: short stacking energy: -196.101 Base-Backbone interact. energy: 2.620 local terms energy: -226.754953 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -648.230049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.230049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.105546 (E_RNA) where: Base-Base interactions energy: -468.485 where: short stacking energy: -194.821 Base-Backbone interact. energy: -0.877 local terms energy: -179.743635 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -642.645102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.645102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.737316 (E_RNA) where: Base-Base interactions energy: -448.087 where: short stacking energy: -184.680 Base-Backbone interact. energy: 0.165 local terms energy: -197.815740 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -53.736 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -629.231666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.231666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.053178 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -192.406 Base-Backbone interact. energy: -0.694 local terms energy: -185.754665 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -635.445039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.445039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.566861 (E_RNA) where: Base-Base interactions energy: -463.074 where: short stacking energy: -186.842 Base-Backbone interact. energy: 0.401 local terms energy: -172.894126 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -43.059 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -560.318779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.318779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.859451 (E_RNA) where: Base-Base interactions energy: -381.982 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.950 local terms energy: -178.926813 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -768.945383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.945383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.115753 (E_RNA) where: Base-Base interactions energy: -539.473 where: short stacking energy: -228.730 Base-Backbone interact. energy: -0.991 local terms energy: -228.652446 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -60.249 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -731.879313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.879313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.720811 (E_RNA) where: Base-Base interactions energy: -511.397 where: short stacking energy: -213.855 Base-Backbone interact. energy: -1.579 local terms energy: -219.745516 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -65.591 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: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -734.527329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.527329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.187163 (E_RNA) where: Base-Base interactions energy: -522.467 where: short stacking energy: -221.347 Base-Backbone interact. energy: -2.392 local terms energy: -211.327611 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -701.299428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.299428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.460420 (E_RNA) where: Base-Base interactions energy: -510.355 where: short stacking energy: -217.619 Base-Backbone interact. energy: 0.234 local terms energy: -191.339455 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -58.472 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -686.321961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.321961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.848796 (E_RNA) where: Base-Base interactions energy: -488.571 where: short stacking energy: -219.070 Base-Backbone interact. energy: -3.589 local terms energy: -195.689227 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -34.886 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: 1.527 (S_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: 206 Temperature: 1.150000 Total energy: -681.876246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.876246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.708824 (E_RNA) where: Base-Base interactions energy: -474.598 where: short stacking energy: -193.226 Base-Backbone interact. energy: -0.110 local terms energy: -208.000851 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: 0.833 (S_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: 206 Temperature: 1.200000 Total energy: -659.802835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.802835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.217828 (E_RNA) where: Base-Base interactions energy: -463.026 where: short stacking energy: -199.982 Base-Backbone interact. energy: -0.594 local terms energy: -196.598116 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -634.465201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.465201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.814161 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -178.973 Base-Backbone interact. energy: -2.323 local terms energy: -199.065328 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -49.942 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: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -619.912770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.912770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.233726 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -190.589 Base-Backbone interact. energy: 4.278 local terms energy: -190.970210 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -45.746 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -544.591397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.591397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.376885 (E_RNA) where: Base-Base interactions energy: -396.650 where: short stacking energy: -161.401 Base-Backbone interact. energy: 0.543 local terms energy: -149.270417 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -770.083809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.083809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.035608 (E_RNA) where: Base-Base interactions energy: -541.664 where: short stacking energy: -229.808 Base-Backbone interact. energy: 0.210 local terms energy: -229.581826 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -68.539 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -751.073744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.073744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.133163 (E_RNA) where: Base-Base interactions energy: -526.695 where: short stacking energy: -215.499 Base-Backbone interact. energy: -1.730 local terms energy: -223.708723 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -64.832 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -720.658958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.658958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.890067 (E_RNA) where: Base-Base interactions energy: -498.226 where: short stacking energy: -201.415 Base-Backbone interact. energy: -1.088 local terms energy: -222.575337 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -735.753394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.753394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.845911 (E_RNA) where: Base-Base interactions energy: -507.442 where: short stacking energy: -215.817 Base-Backbone interact. energy: -1.380 local terms energy: -227.023937 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -63.824 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: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -722.756452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.756452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.484682 (E_RNA) where: Base-Base interactions energy: -515.379 where: short stacking energy: -222.869 Base-Backbone interact. energy: -1.572 local terms energy: -206.533634 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -673.165304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.165304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.444428 (E_RNA) where: Base-Base interactions energy: -469.215 where: short stacking energy: -200.580 Base-Backbone interact. energy: -1.247 local terms energy: -203.982295 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -656.608130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.608130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.458002 (E_RNA) where: Base-Base interactions energy: -468.204 where: short stacking energy: -192.508 Base-Backbone interact. energy: -1.131 local terms energy: -188.123249 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -641.323134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.323134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.741777 (E_RNA) where: Base-Base interactions energy: -456.286 where: short stacking energy: -184.375 Base-Backbone interact. energy: -0.617 local terms energy: -184.838781 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -599.466421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.209126 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -158.787 Base-Backbone interact. energy: 1.553 local terms energy: -176.585993 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -551.317123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.317123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.394081 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.752 local terms energy: -159.844938 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 5.077 (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: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -768.503318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.503318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.083360 (E_RNA) where: Base-Base interactions energy: -536.809 where: short stacking energy: -230.929 Base-Backbone interact. energy: -1.957 local terms energy: -230.318013 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -745.429659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.429659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.003612 (E_RNA) where: Base-Base interactions energy: -541.613 where: short stacking energy: -217.284 Base-Backbone interact. energy: -1.468 local terms energy: -203.922552 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -54.390 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -735.689216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.689216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.911151 (E_RNA) where: Base-Base interactions energy: -519.602 where: short stacking energy: -221.405 Base-Backbone interact. energy: -1.819 local terms energy: -214.490555 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -57.706 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: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -725.284963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.284963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.428796 (E_RNA) where: Base-Base interactions energy: -516.694 where: short stacking energy: -216.059 Base-Backbone interact. energy: -1.447 local terms energy: -207.288347 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -60.356 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: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -715.717413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.717413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.876958 (E_RNA) where: Base-Base interactions energy: -508.622 where: short stacking energy: -210.579 Base-Backbone interact. energy: -2.732 local terms energy: -204.523461 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -58.617 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: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -654.609261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.609261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.896238 (E_RNA) where: Base-Base interactions energy: -459.626 where: short stacking energy: -198.263 Base-Backbone interact. energy: -0.466 local terms energy: -194.804794 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -52.406 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -653.076237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.076237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.339635 (E_RNA) where: Base-Base interactions energy: -460.519 where: short stacking energy: -181.142 Base-Backbone interact. energy: -2.091 local terms energy: -190.729133 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -48.760 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: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -633.357613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.357613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.828699 (E_RNA) where: Base-Base interactions energy: -447.985 where: short stacking energy: -193.966 Base-Backbone interact. energy: -0.411 local terms energy: -185.432917 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -54.099 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: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -581.904690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.904690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.349575 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -175.056 Base-Backbone interact. energy: -1.883 local terms energy: -180.491876 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -554.432141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.432141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.134260 (E_RNA) where: Base-Base interactions energy: -398.240 where: short stacking energy: -166.025 Base-Backbone interact. energy: 0.106 local terms energy: -158.000205 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -767.370893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.370893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.961169 (E_RNA) where: Base-Base interactions energy: -538.529 where: short stacking energy: -234.167 Base-Backbone interact. energy: -2.308 local terms energy: -227.124212 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -66.064 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: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -737.011362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.011362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.630403 (E_RNA) where: Base-Base interactions energy: -530.887 where: short stacking energy: -218.731 Base-Backbone interact. energy: -3.551 local terms energy: -204.192506 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -719.059186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.059186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.203835 (E_RNA) where: Base-Base interactions energy: -508.935 where: short stacking energy: -214.332 Base-Backbone interact. energy: -2.040 local terms energy: -208.229080 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -61.713 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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -719.783400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.783400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.210707 (E_RNA) where: Base-Base interactions energy: -507.546 where: short stacking energy: -225.131 Base-Backbone interact. energy: -0.854 local terms energy: -211.810920 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -60.170 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: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -703.725280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.725280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.165359 (E_RNA) where: Base-Base interactions energy: -496.525 where: short stacking energy: -204.267 Base-Backbone interact. energy: -0.752 local terms energy: -206.887949 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -674.868830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.868830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.490716 (E_RNA) where: Base-Base interactions energy: -486.994 where: short stacking energy: -201.682 Base-Backbone interact. energy: -0.993 local terms energy: -187.503353 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.622 (S_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: 209 Temperature: 1.200000 Total energy: -669.194598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.194598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.583781 (E_RNA) where: Base-Base interactions energy: -472.416 where: short stacking energy: -207.194 Base-Backbone interact. energy: 0.184 local terms energy: -197.351437 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -52.600 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: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -623.081563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.081563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.062546 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -168.686 Base-Backbone interact. energy: -1.225 local terms energy: -194.521199 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -577.518429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.518429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813955 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -183.115 Base-Backbone interact. energy: -1.692 local terms energy: -162.068597 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -548.609806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.061384 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.899 local terms energy: -164.689352 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 5.452 (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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -762.701781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.701781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.045345 (E_RNA) where: Base-Base interactions energy: -535.320 where: short stacking energy: -225.608 Base-Backbone interact. energy: 1.613 local terms energy: -229.338764 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -59.126 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: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -737.164096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.164096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.517415 (E_RNA) where: Base-Base interactions energy: -503.791 where: short stacking energy: -217.396 Base-Backbone interact. energy: -1.296 local terms energy: -232.430575 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -65.037 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: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -720.141966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.141966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.045592 (E_RNA) where: Base-Base interactions energy: -513.145 where: short stacking energy: -216.889 Base-Backbone interact. energy: -1.091 local terms energy: -206.809225 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -684.344437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.344437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.584962 (E_RNA) where: Base-Base interactions energy: -484.597 where: short stacking energy: -197.726 Base-Backbone interact. energy: -0.090 local terms energy: -199.897890 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -55.658 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -679.488039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.488039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.158007 (E_RNA) where: Base-Base interactions energy: -466.175 where: short stacking energy: -201.453 Base-Backbone interact. energy: -0.988 local terms energy: -212.994326 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -698.777913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.777913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.433821 (E_RNA) where: Base-Base interactions energy: -495.134 where: short stacking energy: -212.920 Base-Backbone interact. energy: -0.231 local terms energy: -204.068823 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -674.589342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.589342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.277039 (E_RNA) where: Base-Base interactions energy: -475.340 where: short stacking energy: -196.568 Base-Backbone interact. energy: -0.663 local terms energy: -199.273998 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: 0.688 (S_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: 210 Temperature: 1.250000 Total energy: -610.745200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.745200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.199444 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -178.740 Base-Backbone interact. energy: -0.491 local terms energy: -183.739458 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -599.438792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452894 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -181.331 Base-Backbone interact. energy: -0.427 local terms energy: -176.158332 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 2.014 (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: 210 Temperature: 1.350000 Total energy: -529.793920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.793920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.230484 (E_RNA) where: Base-Base interactions energy: -382.988 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.126 local terms energy: -153.116391 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 6.437 (S_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: 211 Temperature: 0.900000 Total energy: -771.002989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.002989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.189311 (E_RNA) where: Base-Base interactions energy: -543.000 where: short stacking energy: -222.669 Base-Backbone interact. energy: -0.788 local terms energy: -227.402160 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -65.206 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -725.619572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.619572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.950313 (E_RNA) where: Base-Base interactions energy: -502.168 where: short stacking energy: -210.069 Base-Backbone interact. energy: -0.286 local terms energy: -223.496121 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -63.705 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: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -701.809727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.809727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.054564 (E_RNA) where: Base-Base interactions energy: -492.891 where: short stacking energy: -204.971 Base-Backbone interact. energy: -1.184 local terms energy: -208.978999 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -709.201719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.201719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.797301 (E_RNA) where: Base-Base interactions energy: -498.856 where: short stacking energy: -222.253 Base-Backbone interact. energy: -1.689 local terms energy: -210.251414 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -679.405622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.405622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.096770 (E_RNA) where: Base-Base interactions energy: -475.064 where: short stacking energy: -200.326 Base-Backbone interact. energy: -2.391 local terms energy: -202.641734 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -689.550280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.550280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.660569 (E_RNA) where: Base-Base interactions energy: -488.683 where: short stacking energy: -206.816 Base-Backbone interact. energy: -1.444 local terms energy: -199.534086 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -55.984 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -623.705525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.705525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.020130 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -187.579 Base-Backbone interact. energy: 2.565 local terms energy: -192.611890 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -632.525785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.525785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.105319 (E_RNA) where: Base-Base interactions energy: -443.643 where: short stacking energy: -185.457 Base-Backbone interact. energy: -0.049 local terms energy: -189.413562 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -596.224507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.224507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.935983 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -179.772 Base-Backbone interact. energy: -0.644 local terms energy: -182.481210 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -561.725934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.379175 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -160.632 Base-Backbone interact. energy: -1.790 local terms energy: -155.831153 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -752.096065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.096065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.488189 (E_RNA) where: Base-Base interactions energy: -515.271 where: short stacking energy: -238.588 Base-Backbone interact. energy: -0.438 local terms energy: -236.778886 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -66.026 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -758.465292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.465292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.918083 (E_RNA) where: Base-Base interactions energy: -524.809 where: short stacking energy: -218.127 Base-Backbone interact. energy: -2.080 local terms energy: -232.028812 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -720.165974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.165974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.387485 (E_RNA) where: Base-Base interactions energy: -496.572 where: short stacking energy: -229.494 Base-Backbone interact. energy: -0.182 local terms energy: -223.633878 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -58.982 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -711.263655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.263655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.725143 (E_RNA) where: Base-Base interactions energy: -497.307 where: short stacking energy: -206.498 Base-Backbone interact. energy: -1.991 local terms energy: -212.426966 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -54.944 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -687.387298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.387298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.604983 (E_RNA) where: Base-Base interactions energy: -495.357 where: short stacking energy: -199.683 Base-Backbone interact. energy: -1.588 local terms energy: -190.660226 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -55.350 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -669.286487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.286487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.463182 (E_RNA) where: Base-Base interactions energy: -459.956 where: short stacking energy: -193.676 Base-Backbone interact. energy: -0.549 local terms energy: -209.957833 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -641.037732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.037732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.430346 (E_RNA) where: Base-Base interactions energy: -458.103 where: short stacking energy: -187.422 Base-Backbone interact. energy: -1.241 local terms energy: -182.086530 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -47.628 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -620.975133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.975133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.120319 (E_RNA) where: Base-Base interactions energy: -441.952 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.781 local terms energy: -179.387166 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -587.012473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361390 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -167.225 Base-Backbone interact. energy: 0.412 local terms energy: -167.183185 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 1.349 (S_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: 212 Temperature: 1.350000 Total energy: -597.210205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.210205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.259590 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -168.975 Base-Backbone interact. energy: -1.311 local terms energy: -189.604462 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 1.049 (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: 213 Temperature: 0.900000 Total energy: -735.942962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.942962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.248319 (E_RNA) where: Base-Base interactions energy: -527.982 where: short stacking energy: -226.299 Base-Backbone interact. energy: -2.672 local terms energy: -206.594273 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -58.647 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -742.712088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.712088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.316937 (E_RNA) where: Base-Base interactions energy: -531.613 where: short stacking energy: -237.065 Base-Backbone interact. energy: -0.082 local terms energy: -212.621940 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -750.993557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.993557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.440438 (E_RNA) where: Base-Base interactions energy: -522.333 where: short stacking energy: -234.875 Base-Backbone interact. energy: -0.846 local terms energy: -228.261816 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -718.725332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.725332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.693993 (E_RNA) where: Base-Base interactions energy: -514.172 where: short stacking energy: -200.556 Base-Backbone interact. energy: -1.102 local terms energy: -204.419906 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -708.870703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.870703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.265668 (E_RNA) where: Base-Base interactions energy: -499.759 where: short stacking energy: -223.503 Base-Backbone interact. energy: -1.864 local terms energy: -207.642192 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -57.697 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: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -648.268360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.268360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.696438 (E_RNA) where: Base-Base interactions energy: -457.856 where: short stacking energy: -190.385 Base-Backbone interact. energy: -0.414 local terms energy: -190.426137 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -45.950 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: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -648.203153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.203153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.629589 (E_RNA) where: Base-Base interactions energy: -458.792 where: short stacking energy: -189.087 Base-Backbone interact. energy: -1.008 local terms energy: -188.829997 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -46.792 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: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -608.848214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.848214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.024481 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -183.145 Base-Backbone interact. energy: -0.807 local terms energy: -186.639036 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -558.965216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.965216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.087646 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -171.265 Base-Backbone interact. energy: -1.702 local terms energy: -159.943663 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -595.050454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.050454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.664234 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -184.542 Base-Backbone interact. energy: -0.840 local terms energy: -170.480364 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.614 (S_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: 214 Temperature: 0.900000 Total energy: -761.709508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.709508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.186121 (E_RNA) where: Base-Base interactions energy: -535.367 where: short stacking energy: -240.301 Base-Backbone interact. energy: -0.131 local terms energy: -226.688237 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -63.699 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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -728.173428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.173428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.655671 (E_RNA) where: Base-Base interactions energy: -516.567 where: short stacking energy: -217.783 Base-Backbone interact. energy: -1.901 local terms energy: -210.187279 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -55.519 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -723.801021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.801021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.935508 (E_RNA) where: Base-Base interactions energy: -510.267 where: short stacking energy: -219.225 Base-Backbone interact. energy: -0.413 local terms energy: -213.256074 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -65.273 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: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -713.352141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.352141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.800891 (E_RNA) where: Base-Base interactions energy: -498.862 where: short stacking energy: -214.032 Base-Backbone interact. energy: -1.646 local terms energy: -213.293665 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -702.768733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.768733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.794099 (E_RNA) where: Base-Base interactions energy: -511.843 where: short stacking energy: -213.601 Base-Backbone interact. energy: -2.547 local terms energy: -188.404444 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -55.692 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: 214 Temperature: 1.150000 Total energy: -672.009857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.009857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.015986 (E_RNA) where: Base-Base interactions energy: -461.804 where: short stacking energy: -195.587 Base-Backbone interact. energy: -2.656 local terms energy: -208.556293 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -665.323715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.323715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.448252 (E_RNA) where: Base-Base interactions energy: -474.320 where: short stacking energy: -187.121 Base-Backbone interact. energy: 0.528 local terms energy: -191.655831 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -52.324 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: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -594.954255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.954255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.230306 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -177.189 Base-Backbone interact. energy: -1.691 local terms energy: -167.430026 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -623.550010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.550010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.016008 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -181.853 Base-Backbone interact. energy: -0.570 local terms energy: -183.634406 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -565.526833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.526833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.379847 (E_RNA) where: Base-Base interactions energy: -399.249 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.248 local terms energy: -166.882357 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -760.784774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.784774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.051037 (E_RNA) where: Base-Base interactions energy: -530.320 where: short stacking energy: -227.502 Base-Backbone interact. energy: -1.092 local terms energy: -229.639402 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -51.173 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: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -753.243688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.243688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.486130 (E_RNA) where: Base-Base interactions energy: -524.603 where: short stacking energy: -221.624 Base-Backbone interact. energy: -1.997 local terms energy: -227.885972 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -708.398739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.398739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.260192 (E_RNA) where: Base-Base interactions energy: -498.563 where: short stacking energy: -207.004 Base-Backbone interact. energy: -0.430 local terms energy: -210.266848 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -55.939 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -719.510629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.510629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.889592 (E_RNA) where: Base-Base interactions energy: -511.549 where: short stacking energy: -233.600 Base-Backbone interact. energy: -1.259 local terms energy: -207.081994 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -62.094 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -686.063976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.063976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.965580 (E_RNA) where: Base-Base interactions energy: -474.921 where: short stacking energy: -202.771 Base-Backbone interact. energy: -3.413 local terms energy: -208.632276 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -666.685697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.685697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.657701 (E_RNA) where: Base-Base interactions energy: -466.682 where: short stacking energy: -185.522 Base-Backbone interact. energy: -1.428 local terms energy: -199.547428 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.972 (S_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: 215 Temperature: 1.200000 Total energy: -663.367846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.367846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.379367 (E_RNA) where: Base-Base interactions energy: -478.288 where: short stacking energy: -201.767 Base-Backbone interact. energy: -1.349 local terms energy: -184.741589 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 1.012 (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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -632.613879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.613879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.909038 (E_RNA) where: Base-Base interactions energy: -444.459 where: short stacking energy: -184.567 Base-Backbone interact. energy: -0.140 local terms energy: -189.310128 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -597.791770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.791770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936577 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -175.591 Base-Backbone interact. energy: 0.456 local terms energy: -167.067582 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -563.937008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.937008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.274901 (E_RNA) where: Base-Base interactions energy: -413.160 where: short stacking energy: -176.219 Base-Backbone interact. energy: -0.488 local terms energy: -150.626705 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -28.632 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: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -739.235326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.235326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.982284 (E_RNA) where: Base-Base interactions energy: -513.747 where: short stacking energy: -213.386 Base-Backbone interact. energy: -0.302 local terms energy: -226.933020 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -59.440 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -742.325178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.325178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.986301 (E_RNA) where: Base-Base interactions energy: -529.779 where: short stacking energy: -203.655 Base-Backbone interact. energy: -0.390 local terms energy: -212.817441 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -731.415444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.415444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.509953 (E_RNA) where: Base-Base interactions energy: -522.016 where: short stacking energy: -218.294 Base-Backbone interact. energy: -2.318 local terms energy: -207.175584 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -59.283 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: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -697.018644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.018644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.186229 (E_RNA) where: Base-Base interactions energy: -493.249 where: short stacking energy: -218.876 Base-Backbone interact. energy: -1.165 local terms energy: -202.771529 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -55.693 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: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -686.897968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.897968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.308775 (E_RNA) where: Base-Base interactions energy: -480.773 where: short stacking energy: -208.707 Base-Backbone interact. energy: -0.320 local terms energy: -207.215549 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -644.257194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.257194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.839799 (E_RNA) where: Base-Base interactions energy: -453.446 where: short stacking energy: -184.794 Base-Backbone interact. energy: -1.997 local terms energy: -189.396333 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -634.096709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.096709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.610351 (E_RNA) where: Base-Base interactions energy: -445.435 where: short stacking energy: -197.491 Base-Backbone interact. energy: -2.037 local terms energy: -187.138278 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -608.831485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.831485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.696010 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -181.933 Base-Backbone interact. energy: -0.620 local terms energy: -182.539345 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -597.241656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.241656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.412326 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -192.219 Base-Backbone interact. energy: -1.491 local terms energy: -157.549910 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -46.949 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -552.226853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510880 (E_RNA) where: Base-Base interactions energy: -388.692 where: short stacking energy: -159.259 Base-Backbone interact. energy: -1.335 local terms energy: -168.483819 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 6.284 (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: 217 Temperature: 0.900000 Total energy: -748.333695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.333695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.695614 (E_RNA) where: Base-Base interactions energy: -525.384 where: short stacking energy: -223.891 Base-Backbone interact. energy: 0.498 local terms energy: -223.809725 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -61.489 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -739.053147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.053147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.343154 (E_RNA) where: Base-Base interactions energy: -519.735 where: short stacking energy: -211.816 Base-Backbone interact. energy: -2.024 local terms energy: -217.584659 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -52.438 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: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -745.983984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.983984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.249958 (E_RNA) where: Base-Base interactions energy: -539.486 where: short stacking energy: -225.546 Base-Backbone interact. energy: -0.505 local terms energy: -206.259460 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -57.602 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: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -690.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.782173 (E_RNA) where: Base-Base interactions energy: -489.665 where: short stacking energy: -214.229 Base-Backbone interact. energy: -0.142 local terms energy: -201.975154 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -58.029 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -700.162376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.162376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.512353 (E_RNA) where: Base-Base interactions energy: -499.765 where: short stacking energy: -204.753 Base-Backbone interact. energy: -0.741 local terms energy: -200.006429 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -52.395 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -661.031531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.031531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.374788 (E_RNA) where: Base-Base interactions energy: -464.456 where: short stacking energy: -187.973 Base-Backbone interact. energy: -0.032 local terms energy: -196.886901 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -54.993 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: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -633.701582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.701582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.197731 (E_RNA) where: Base-Base interactions energy: -450.194 where: short stacking energy: -191.393 Base-Backbone interact. energy: 0.948 local terms energy: -184.952289 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -605.927650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.927650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090432 (E_RNA) where: Base-Base interactions energy: -444.145 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.715 local terms energy: -161.230559 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -35.831 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -605.958191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.958191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.061619 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -175.308 Base-Backbone interact. energy: -0.747 local terms energy: -169.324796 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -39.623 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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -549.724022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.724022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.121441 (E_RNA) where: Base-Base interactions energy: -408.029 where: short stacking energy: -155.962 Base-Backbone interact. energy: 2.649 local terms energy: -144.742035 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -25.909 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: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -752.218355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.218355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.512432 (E_RNA) where: Base-Base interactions energy: -532.747 where: short stacking energy: -213.974 Base-Backbone interact. energy: -2.807 local terms energy: -216.958441 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -62.056 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -739.369298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.369298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.658311 (E_RNA) where: Base-Base interactions energy: -531.660 where: short stacking energy: -219.102 Base-Backbone interact. energy: -2.809 local terms energy: -205.189119 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -62.117 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -744.890998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.890998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.306665 (E_RNA) where: Base-Base interactions energy: -526.956 where: short stacking energy: -212.965 Base-Backbone interact. energy: -1.255 local terms energy: -217.095209 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -693.324666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.324666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.730197 (E_RNA) where: Base-Base interactions energy: -486.876 where: short stacking energy: -209.899 Base-Backbone interact. energy: -1.015 local terms energy: -205.839295 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -691.163419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.163419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.285606 (E_RNA) where: Base-Base interactions energy: -499.389 where: short stacking energy: -195.130 Base-Backbone interact. energy: -0.973 local terms energy: -190.923383 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -55.570 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: 218 Temperature: 1.150000 Total energy: -661.561965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.561965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.724063 (E_RNA) where: Base-Base interactions energy: -472.784 where: short stacking energy: -198.753 Base-Backbone interact. energy: -1.009 local terms energy: -187.930873 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -45.459 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -638.931243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.931243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.539855 (E_RNA) where: Base-Base interactions energy: -449.592 where: short stacking energy: -194.542 Base-Backbone interact. energy: -1.304 local terms energy: -188.644038 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -55.896 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -625.583093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.583093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.805722 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -187.155 Base-Backbone interact. energy: -0.436 local terms energy: -181.146763 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.220 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -610.470532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.470532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.649125 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -185.971 Base-Backbone interact. energy: -0.756 local terms energy: -177.967706 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -51.173 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: 218 Temperature: 1.350000 Total energy: -580.817497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.210089 (E_RNA) where: Base-Base interactions energy: -415.144 where: short stacking energy: -158.429 Base-Backbone interact. energy: -1.529 local terms energy: -166.537715 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -771.311895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.311895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.558900 (E_RNA) where: Base-Base interactions energy: -537.675 where: short stacking energy: -232.209 Base-Backbone interact. energy: -0.082 local terms energy: -233.802508 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -62.483 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -764.689969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.689969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.069891 (E_RNA) where: Base-Base interactions energy: -537.037 where: short stacking energy: -234.992 Base-Backbone interact. energy: 0.843 local terms energy: -228.875543 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -64.128 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -724.209737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.209737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.446684 (E_RNA) where: Base-Base interactions energy: -527.973 where: short stacking energy: -206.537 Base-Backbone interact. energy: 0.030 local terms energy: -196.504207 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -55.466 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: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -718.620202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.620202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.020290 (E_RNA) where: Base-Base interactions energy: -513.884 where: short stacking energy: -209.990 Base-Backbone interact. energy: 0.212 local terms energy: -205.347917 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -675.521078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.521078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.708326 (E_RNA) where: Base-Base interactions energy: -460.790 where: short stacking energy: -187.759 Base-Backbone interact. energy: -1.657 local terms energy: -213.261535 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -50.649 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -680.126420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.126420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.620928 (E_RNA) where: Base-Base interactions energy: -471.193 where: short stacking energy: -188.258 Base-Backbone interact. energy: -2.253 local terms energy: -207.174863 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -53.915 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -672.370856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.370856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.912240 (E_RNA) where: Base-Base interactions energy: -477.446 where: short stacking energy: -193.743 Base-Backbone interact. energy: -0.356 local terms energy: -195.109563 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -621.356819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.356819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.035916 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -177.773 Base-Backbone interact. energy: -1.827 local terms energy: -176.832231 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -613.898976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.898976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.191725 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -177.378 Base-Backbone interact. energy: -1.257 local terms energy: -177.593848 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -45.533 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -577.298919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.298919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.110023 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -161.910 Base-Backbone interact. energy: -1.026 local terms energy: -173.013254 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -768.947535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.947535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.459709 (E_RNA) where: Base-Base interactions energy: -545.438 where: short stacking energy: -233.242 Base-Backbone interact. energy: -2.361 local terms energy: -221.660051 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -63.374 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -759.959119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.959119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.268193 (E_RNA) where: Base-Base interactions energy: -523.264 where: short stacking energy: -219.753 Base-Backbone interact. energy: -1.214 local terms energy: -235.790003 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -62.770 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: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -717.933028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.933028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.893585 (E_RNA) where: Base-Base interactions energy: -498.677 where: short stacking energy: -202.748 Base-Backbone interact. energy: -1.628 local terms energy: -218.589458 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -739.339597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.339597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.581852 (E_RNA) where: Base-Base interactions energy: -524.705 where: short stacking energy: -227.428 Base-Backbone interact. energy: -1.866 local terms energy: -213.010783 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -66.853 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -667.919456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.919456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.718106 (E_RNA) where: Base-Base interactions energy: -469.282 where: short stacking energy: -196.291 Base-Backbone interact. energy: -1.051 local terms energy: -201.385296 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -667.572322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.572322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.629674 (E_RNA) where: Base-Base interactions energy: -468.420 where: short stacking energy: -189.551 Base-Backbone interact. energy: -2.857 local terms energy: -197.353393 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -632.870937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.870937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.122449 (E_RNA) where: Base-Base interactions energy: -449.782 where: short stacking energy: -186.919 Base-Backbone interact. energy: -2.605 local terms energy: -180.735299 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -48.141 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -645.602423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.602423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.292413 (E_RNA) where: Base-Base interactions energy: -461.553 where: short stacking energy: -177.191 Base-Backbone interact. energy: -0.603 local terms energy: -184.136925 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -624.789024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.789024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.649599 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.731 local terms energy: -193.749598 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -566.325207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.425501 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -166.066 Base-Backbone interact. energy: 1.866 local terms energy: -168.597819 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 3.100 (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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -760.803584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.803584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.913069 (E_RNA) where: Base-Base interactions energy: -528.629 where: short stacking energy: -213.497 Base-Backbone interact. energy: -1.377 local terms energy: -231.906803 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -61.449 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -765.065412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.065412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.582199 (E_RNA) where: Base-Base interactions energy: -548.531 where: short stacking energy: -225.582 Base-Backbone interact. energy: -2.954 local terms energy: -214.097226 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -58.602 Dist. restrs. and SS energy: 0.517 (S_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: 221 Temperature: 1.000000 Total energy: -720.196530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.196530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.129096 (E_RNA) where: Base-Base interactions energy: -513.423 where: short stacking energy: -208.488 Base-Backbone interact. energy: 0.873 local terms energy: -208.579426 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -709.155140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.155140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.668440 (E_RNA) where: Base-Base interactions energy: -502.650 where: short stacking energy: -207.661 Base-Backbone interact. energy: 1.663 local terms energy: -211.681190 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -717.207776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.207776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.475595 (E_RNA) where: Base-Base interactions energy: -510.507 where: short stacking energy: -222.808 Base-Backbone interact. energy: -1.477 local terms energy: -205.491971 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -57.826 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: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -652.349238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.349238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.988969 (E_RNA) where: Base-Base interactions energy: -472.191 where: short stacking energy: -185.651 Base-Backbone interact. energy: -0.855 local terms energy: -179.942979 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -672.899488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.899488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.343757 (E_RNA) where: Base-Base interactions energy: -482.537 where: short stacking energy: -198.922 Base-Backbone interact. energy: -0.029 local terms energy: -190.777629 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -56.640 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -624.871632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.871632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.215302 (E_RNA) where: Base-Base interactions energy: -448.987 where: short stacking energy: -179.125 Base-Backbone interact. energy: -2.344 local terms energy: -173.884182 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -47.504 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -602.246415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.188054 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -177.821 Base-Backbone interact. energy: -1.659 local terms energy: -167.582734 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -603.822813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.822813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.452250 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.762 local terms energy: -172.334077 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -782.537752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.537752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.373974 (E_RNA) where: Base-Base interactions energy: -569.554 where: short stacking energy: -237.247 Base-Backbone interact. energy: 0.183 local terms energy: -214.002797 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -739.585076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.585076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.134127 (E_RNA) where: Base-Base interactions energy: -521.381 where: short stacking energy: -210.459 Base-Backbone interact. energy: -2.340 local terms energy: -216.413216 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -53.842 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: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -731.326904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.326904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.563740 (E_RNA) where: Base-Base interactions energy: -504.248 where: short stacking energy: -214.979 Base-Backbone interact. energy: 0.243 local terms energy: -227.558837 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -62.615 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: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -712.523634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.523634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.949558 (E_RNA) where: Base-Base interactions energy: -503.613 where: short stacking energy: -220.811 Base-Backbone interact. energy: -0.482 local terms energy: -211.854503 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -60.692 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -704.510608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.510608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.607958 (E_RNA) where: Base-Base interactions energy: -484.665 where: short stacking energy: -197.284 Base-Backbone interact. energy: -0.769 local terms energy: -220.173548 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: 1.097 (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: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -656.228740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.228740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.080677 (E_RNA) where: Base-Base interactions energy: -456.077 where: short stacking energy: -208.203 Base-Backbone interact. energy: -1.085 local terms energy: -199.918697 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -654.194086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.194086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.435723 (E_RNA) where: Base-Base interactions energy: -456.246 where: short stacking energy: -179.240 Base-Backbone interact. energy: -0.613 local terms energy: -197.576449 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -635.271174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.271174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.334056 (E_RNA) where: Base-Base interactions energy: -461.548 where: short stacking energy: -191.849 Base-Backbone interact. energy: -0.539 local terms energy: -174.247098 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -601.409966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.409966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.461128 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -183.156 Base-Backbone interact. energy: -1.529 local terms energy: -178.708711 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -596.030371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.789448 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -180.694 Base-Backbone interact. energy: -0.576 local terms energy: -179.067273 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -764.666678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.666678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.332645 (E_RNA) where: Base-Base interactions energy: -547.595 where: short stacking energy: -230.243 Base-Backbone interact. energy: -1.802 local terms energy: -215.935306 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -61.336 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: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -759.244535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.244535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.342085 (E_RNA) where: Base-Base interactions energy: -535.135 where: short stacking energy: -211.633 Base-Backbone interact. energy: 0.153 local terms energy: -224.359597 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -59.064 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -717.352880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.352880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.802939 (E_RNA) where: Base-Base interactions energy: -499.578 where: short stacking energy: -209.769 Base-Backbone interact. energy: -1.518 local terms energy: -217.706982 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -55.042 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -720.805127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.805127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.256256 (E_RNA) where: Base-Base interactions energy: -506.588 where: short stacking energy: -222.751 Base-Backbone interact. energy: -0.250 local terms energy: -214.418369 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -61.990 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -693.870329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.870329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.970735 (E_RNA) where: Base-Base interactions energy: -498.979 where: short stacking energy: -205.890 Base-Backbone interact. energy: 0.253 local terms energy: -199.244857 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: 4.100 (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: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -697.107641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.107641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.608353 (E_RNA) where: Base-Base interactions energy: -485.108 where: short stacking energy: -207.403 Base-Backbone interact. energy: -2.275 local terms energy: -210.226109 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. 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: -640.358839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.358839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.126621 (E_RNA) where: Base-Base interactions energy: -453.908 where: short stacking energy: -185.276 Base-Backbone interact. energy: 1.712 local terms energy: -188.929856 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -625.087938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.087938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.866129 (E_RNA) where: Base-Base interactions energy: -453.556 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.830 local terms energy: -172.480431 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -629.877253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.877253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.470640 (E_RNA) where: Base-Base interactions energy: -464.659 where: short stacking energy: -189.659 Base-Backbone interact. energy: -0.240 local terms energy: -166.571183 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -587.983710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.249076 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.547 local terms energy: -164.052788 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -752.228166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.228166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.316279 (E_RNA) where: Base-Base interactions energy: -530.349 where: short stacking energy: -226.405 Base-Backbone interact. energy: -1.187 local terms energy: -221.780604 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -755.824821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.824821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.148690 (E_RNA) where: Base-Base interactions energy: -538.676 where: short stacking energy: -214.627 Base-Backbone interact. energy: -0.033 local terms energy: -217.439321 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -55.930 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: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -731.465082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.465082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.330218 (E_RNA) where: Base-Base interactions energy: -516.620 where: short stacking energy: -222.922 Base-Backbone interact. energy: -0.371 local terms energy: -215.339215 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -61.810 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -700.626363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.626363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.717715 (E_RNA) where: Base-Base interactions energy: -488.822 where: short stacking energy: -211.560 Base-Backbone interact. energy: -2.522 local terms energy: -209.372818 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -58.145 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -674.318480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.318480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.848327 (E_RNA) where: Base-Base interactions energy: -495.415 where: short stacking energy: -206.120 Base-Backbone interact. energy: -0.414 local terms energy: -179.019389 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -664.412290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.412290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.791187 (E_RNA) where: Base-Base interactions energy: -471.368 where: short stacking energy: -189.507 Base-Backbone interact. energy: -2.176 local terms energy: -194.246713 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -619.462524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.462524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.135259 (E_RNA) where: Base-Base interactions energy: -451.131 where: short stacking energy: -177.308 Base-Backbone interact. energy: -1.010 local terms energy: -169.994571 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -612.736285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.736285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.165017 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -181.834 Base-Backbone interact. energy: -1.421 local terms energy: -175.297085 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -595.682736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.682736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.492107 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -172.665 Base-Backbone interact. energy: -1.204 local terms energy: -175.555562 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -588.711031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.711031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.303293 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -181.900 Base-Backbone interact. energy: 3.146 local terms energy: -163.958702 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -757.462971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.462971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.817375 (E_RNA) where: Base-Base interactions energy: -548.226 where: short stacking energy: -227.990 Base-Backbone interact. energy: -0.729 local terms energy: -208.862922 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -760.066031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.066031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.445128 (E_RNA) where: Base-Base interactions energy: -540.162 where: short stacking energy: -226.591 Base-Backbone interact. energy: 0.450 local terms energy: -220.733696 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -65.734 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: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -739.147735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.147735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.397335 (E_RNA) where: Base-Base interactions energy: -525.424 where: short stacking energy: -220.246 Base-Backbone interact. energy: -1.661 local terms energy: -212.311837 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -57.845 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -699.757657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.757657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.393404 (E_RNA) where: Base-Base interactions energy: -482.625 where: short stacking energy: -207.800 Base-Backbone interact. energy: -1.749 local terms energy: -216.019811 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -59.595 Dist. restrs. and SS energy: 0.636 (S_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: 225 Temperature: 1.100000 Total energy: -684.021828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.021828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.762941 (E_RNA) where: Base-Base interactions energy: -497.325 where: short stacking energy: -209.042 Base-Backbone interact. energy: -0.706 local terms energy: -186.731710 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.741 (S_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: -648.003680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.003680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.801152 (E_RNA) where: Base-Base interactions energy: -456.202 where: short stacking energy: -187.551 Base-Backbone interact. energy: -1.445 local terms energy: -191.153669 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -652.979009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.979009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.270582 (E_RNA) where: Base-Base interactions energy: -475.241 where: short stacking energy: -199.725 Base-Backbone interact. energy: -0.860 local terms energy: -178.169849 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -633.095849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.095849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.654249 (E_RNA) where: Base-Base interactions energy: -455.428 where: short stacking energy: -187.656 Base-Backbone interact. energy: -2.363 local terms energy: -175.863198 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -616.951514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.951514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.317082 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -184.745 Base-Backbone interact. energy: 0.760 local terms energy: -178.107795 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -43.639 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -598.868073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.676401 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.688 local terms energy: -182.286766 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.808 (S_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: 226 Temperature: 0.900000 Total energy: -760.663528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.663528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.058916 (E_RNA) where: Base-Base interactions energy: -534.491 where: short stacking energy: -226.620 Base-Backbone interact. energy: -0.717 local terms energy: -225.850800 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -59.494 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: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -750.641868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.641868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.287739 (E_RNA) where: Base-Base interactions energy: -526.720 where: short stacking energy: -216.598 Base-Backbone interact. energy: -0.925 local terms energy: -223.643010 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -755.657183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.657183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.312230 (E_RNA) where: Base-Base interactions energy: -543.021 where: short stacking energy: -223.886 Base-Backbone interact. energy: -2.037 local terms energy: -211.255141 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -58.521 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -714.940851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.940851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.685661 (E_RNA) where: Base-Base interactions energy: -505.252 where: short stacking energy: -219.650 Base-Backbone interact. energy: -1.759 local terms energy: -208.674784 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -674.859325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.859325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.280988 (E_RNA) where: Base-Base interactions energy: -463.850 where: short stacking energy: -191.076 Base-Backbone interact. energy: -0.797 local terms energy: -210.633482 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.422 (S_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: 226 Temperature: 1.150000 Total energy: -644.303164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.303164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.811963 (E_RNA) where: Base-Base interactions energy: -457.162 where: short stacking energy: -190.664 Base-Backbone interact. energy: -0.125 local terms energy: -187.524183 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -46.152 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -666.490890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.490890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.497989 (E_RNA) where: Base-Base interactions energy: -490.779 where: short stacking energy: -205.255 Base-Backbone interact. energy: 0.089 local terms energy: -178.808166 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -629.958917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.958917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.227766 (E_RNA) where: Base-Base interactions energy: -455.717 where: short stacking energy: -182.922 Base-Backbone interact. energy: -1.207 local terms energy: -173.303745 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -48.482 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: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -586.167228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.167228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421110 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.308 local terms energy: -181.068341 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -42.322 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: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -556.817373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.817373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.579741 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.734 local terms energy: -168.824569 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -778.619757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.619757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.394420 (E_RNA) where: Base-Base interactions energy: -543.606 where: short stacking energy: -226.673 Base-Backbone interact. energy: -1.662 local terms energy: -234.125621 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -758.712319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.712319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.184001 (E_RNA) where: Base-Base interactions energy: -536.134 where: short stacking energy: -230.693 Base-Backbone interact. energy: 0.946 local terms energy: -223.996503 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -55.773 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: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -724.360843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.360843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.542395 (E_RNA) where: Base-Base interactions energy: -515.623 where: short stacking energy: -209.473 Base-Backbone interact. energy: -0.744 local terms energy: -208.175020 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -54.317 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -710.414632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.414632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.001057 (E_RNA) where: Base-Base interactions energy: -513.092 where: short stacking energy: -212.944 Base-Backbone interact. energy: -1.116 local terms energy: -196.793291 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -684.262660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.262660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.689989 (E_RNA) where: Base-Base interactions energy: -473.419 where: short stacking energy: -195.129 Base-Backbone interact. energy: -0.368 local terms energy: -211.903638 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -57.081 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -669.114944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.114944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.918315 (E_RNA) where: Base-Base interactions energy: -483.507 where: short stacking energy: -200.978 Base-Backbone interact. energy: -0.709 local terms energy: -188.702381 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 3.803 (S_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: 227 Temperature: 1.200000 Total energy: -643.672259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.672259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.026007 (E_RNA) where: Base-Base interactions energy: -457.980 where: short stacking energy: -189.819 Base-Backbone interact. energy: -1.680 local terms energy: -184.366193 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.354 (S_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: 227 Temperature: 1.250000 Total energy: -600.070219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.070219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.719695 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.386 local terms energy: -192.271044 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -600.163882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.163882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.698667 (E_RNA) where: Base-Base interactions energy: -436.469 where: short stacking energy: -163.180 Base-Backbone interact. energy: 1.614 local terms energy: -165.843101 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -592.323130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.323130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.290150 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -179.527 Base-Backbone interact. energy: 0.425 local terms energy: -180.923938 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -768.330690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.330690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.892948 (E_RNA) where: Base-Base interactions energy: -547.026 where: short stacking energy: -211.135 Base-Backbone interact. energy: -0.844 local terms energy: -221.022830 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -757.520442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.520442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.570343 (E_RNA) where: Base-Base interactions energy: -527.515 where: short stacking energy: -212.931 Base-Backbone interact. energy: -1.366 local terms energy: -229.688726 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -721.860156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.860156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.390139 (E_RNA) where: Base-Base interactions energy: -503.381 where: short stacking energy: -222.170 Base-Backbone interact. energy: -1.063 local terms energy: -217.945440 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: 0.530 (S_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: 228 Temperature: 1.050000 Total energy: -716.583979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.583979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.080345 (E_RNA) where: Base-Base interactions energy: -514.294 where: short stacking energy: -216.736 Base-Backbone interact. energy: -0.686 local terms energy: -203.100378 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -677.805053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.805053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.186877 (E_RNA) where: Base-Base interactions energy: -478.035 where: short stacking energy: -194.702 Base-Backbone interact. energy: -1.602 local terms energy: -198.549269 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -51.936 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: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -688.474592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.474592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.638087 (E_RNA) where: Base-Base interactions energy: -487.615 where: short stacking energy: -204.917 Base-Backbone interact. energy: -0.526 local terms energy: -201.497557 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 1.163 (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: 228 Temperature: 1.200000 Total energy: -645.639358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.639358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.534309 (E_RNA) where: Base-Base interactions energy: -459.060 where: short stacking energy: -173.064 Base-Backbone interact. energy: 0.461 local terms energy: -187.935231 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.895 (S_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: 228 Temperature: 1.250000 Total energy: -606.237410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.237410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.335658 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -171.466 Base-Backbone interact. energy: -2.969 local terms energy: -171.442586 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -595.744999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.744999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374015 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.815 local terms energy: -161.844141 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -587.588645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.588645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817932 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -165.373 Base-Backbone interact. energy: 0.221 local terms energy: -152.710652 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -31.300 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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -771.730959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.730959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.010606 (E_RNA) where: Base-Base interactions energy: -548.457 where: short stacking energy: -232.099 Base-Backbone interact. energy: -0.862 local terms energy: -222.691081 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -62.832 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -761.087330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.087330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.628655 (E_RNA) where: Base-Base interactions energy: -532.131 where: short stacking energy: -219.348 Base-Backbone interact. energy: -1.788 local terms energy: -228.709494 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -728.408244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.408244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.757825 (E_RNA) where: Base-Base interactions energy: -508.058 where: short stacking energy: -210.684 Base-Backbone interact. energy: -2.005 local terms energy: -218.695475 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -59.847 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: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -696.368011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.368011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.162823 (E_RNA) where: Base-Base interactions energy: -503.355 where: short stacking energy: -207.175 Base-Backbone interact. energy: -0.254 local terms energy: -194.553640 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -717.186534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.186534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.600182 (E_RNA) where: Base-Base interactions energy: -508.778 where: short stacking energy: -214.970 Base-Backbone interact. energy: -0.824 local terms energy: -207.998439 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -61.286 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: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -636.979416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.979416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.462835 (E_RNA) where: Base-Base interactions energy: -445.298 where: short stacking energy: -187.287 Base-Backbone interact. energy: 1.792 local terms energy: -193.956748 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -615.047667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.047667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.737585 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -187.719 Base-Backbone interact. energy: 1.473 local terms energy: -181.951518 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -627.236240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.236240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.706997 (E_RNA) where: Base-Base interactions energy: -442.644 where: short stacking energy: -180.660 Base-Backbone interact. energy: -2.525 local terms energy: -182.538411 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -49.623 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -578.237448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.237448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968012 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.223 local terms energy: -168.218580 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -570.292199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.292199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017362 (E_RNA) where: Base-Base interactions energy: -404.410 where: short stacking energy: -164.772 Base-Backbone interact. energy: 2.161 local terms energy: -169.767632 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -768.704635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.704635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.148932 (E_RNA) where: Base-Base interactions energy: -551.583 where: short stacking energy: -227.426 Base-Backbone interact. energy: -1.725 local terms energy: -216.840693 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -763.592612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.592612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.014856 (E_RNA) where: Base-Base interactions energy: -530.656 where: short stacking energy: -235.278 Base-Backbone interact. energy: -2.175 local terms energy: -231.183538 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: 0.422 (S_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: 230 Temperature: 1.000000 Total energy: -722.672407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.672407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.174589 (E_RNA) where: Base-Base interactions energy: -520.678 where: short stacking energy: -225.344 Base-Backbone interact. energy: -2.362 local terms energy: -200.134245 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -671.631495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.631495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.332753 (E_RNA) where: Base-Base interactions energy: -467.850 where: short stacking energy: -193.623 Base-Backbone interact. energy: 0.153 local terms energy: -204.635811 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.701 (S_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: -684.302710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.302710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.805444 (E_RNA) where: Base-Base interactions energy: -481.137 where: short stacking energy: -214.054 Base-Backbone interact. energy: -2.270 local terms energy: -205.397707 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -669.752448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.752448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.737546 (E_RNA) where: Base-Base interactions energy: -475.321 where: short stacking energy: -198.135 Base-Backbone interact. energy: -1.074 local terms energy: -194.342525 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -657.370207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.370207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.125748 (E_RNA) where: Base-Base interactions energy: -471.071 where: short stacking energy: -197.712 Base-Backbone interact. energy: -0.272 local terms energy: -186.782155 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 0.756 (S_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: 230 Temperature: 1.250000 Total energy: -622.984896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.984896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.343859 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -176.410 Base-Backbone interact. energy: -0.422 local terms energy: -184.379776 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -38.406 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: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -588.107812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.107812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839126 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -166.964 Base-Backbone interact. energy: 0.822 local terms energy: -165.376196 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -549.912197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.912197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.880475 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -165.305 Base-Backbone interact. energy: -1.001 local terms energy: -157.483875 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -764.538755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.538755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.624039 (E_RNA) where: Base-Base interactions energy: -542.327 where: short stacking energy: -222.094 Base-Backbone interact. energy: -1.631 local terms energy: -221.666074 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -762.113762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.113762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.333637 (E_RNA) where: Base-Base interactions energy: -543.951 where: short stacking energy: -222.465 Base-Backbone interact. energy: -1.005 local terms energy: -217.377342 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -60.765 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -708.528911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.528911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.802514 (E_RNA) where: Base-Base interactions energy: -502.511 where: short stacking energy: -207.606 Base-Backbone interact. energy: -0.057 local terms energy: -206.234513 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -56.664 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: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -705.610321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.610321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.946290 (E_RNA) where: Base-Base interactions energy: -494.933 where: short stacking energy: -220.511 Base-Backbone interact. energy: -1.554 local terms energy: -209.460021 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -52.644 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: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -706.975110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.975110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.139541 (E_RNA) where: Base-Base interactions energy: -511.001 where: short stacking energy: -211.546 Base-Backbone interact. energy: -0.633 local terms energy: -195.504906 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -62.164 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: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -659.453316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.453316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.804040 (E_RNA) where: Base-Base interactions energy: -471.530 where: short stacking energy: -198.263 Base-Backbone interact. energy: -0.547 local terms energy: -187.727029 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -53.787 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: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -655.273939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.273939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.479240 (E_RNA) where: Base-Base interactions energy: -472.389 where: short stacking energy: -194.154 Base-Backbone interact. energy: -2.318 local terms energy: -180.772196 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -45.543 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: 231 Temperature: 1.250000 Total energy: -596.438017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.438017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.111442 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -168.696 Base-Backbone interact. energy: -2.142 local terms energy: -181.600081 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -621.371581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.371581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.484809 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -180.492 Base-Backbone interact. energy: 0.206 local terms energy: -188.647455 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 1.113 (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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -575.136145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.136145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.439885 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -170.713 Base-Backbone interact. energy: 0.123 local terms energy: -161.485567 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -780.742641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.742641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.371470 (E_RNA) where: Base-Base interactions energy: -547.348 where: short stacking energy: -221.509 Base-Backbone interact. energy: -2.965 local terms energy: -231.057868 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: 0.629 (S_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: 232 Temperature: 0.950000 Total energy: -750.703931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.703931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.927873 (E_RNA) where: Base-Base interactions energy: -524.540 where: short stacking energy: -221.826 Base-Backbone interact. energy: -2.149 local terms energy: -225.239177 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -57.894 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -707.268173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.268173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.427476 (E_RNA) where: Base-Base interactions energy: -497.243 where: short stacking energy: -204.409 Base-Backbone interact. energy: 1.235 local terms energy: -211.419643 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -55.049 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -689.238144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.238144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.476769 (E_RNA) where: Base-Base interactions energy: -476.915 where: short stacking energy: -212.890 Base-Backbone interact. energy: -0.799 local terms energy: -211.763693 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -53.493 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: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -688.009914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.009914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.971979 (E_RNA) where: Base-Base interactions energy: -480.929 where: short stacking energy: -197.761 Base-Backbone interact. energy: -1.605 local terms energy: -206.438096 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -645.704859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.704859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.737490 (E_RNA) where: Base-Base interactions energy: -448.270 where: short stacking energy: -203.532 Base-Backbone interact. energy: -0.464 local terms energy: -198.003695 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -55.453 Dist. restrs. and SS energy: 1.033 (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: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -646.750831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.750831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.635003 (E_RNA) where: Base-Base interactions energy: -457.694 where: short stacking energy: -198.488 Base-Backbone interact. energy: -0.157 local terms energy: -189.784538 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: 0.884 (S_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: 232 Temperature: 1.250000 Total energy: -590.633161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.633161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.044005 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -178.054 Base-Backbone interact. energy: 1.209 local terms energy: -177.844825 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -41.387 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -612.150779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.150779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.309139 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -188.297 Base-Backbone interact. energy: 3.222 local terms energy: -175.349250 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -573.660698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.660698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.318642 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.121 local terms energy: -162.417798 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -769.778578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.778578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.104155 (E_RNA) where: Base-Base interactions energy: -540.634 where: short stacking energy: -221.772 Base-Backbone interact. energy: -0.934 local terms energy: -228.536991 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -58.814 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: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -755.735977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.735977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.188870 (E_RNA) where: Base-Base interactions energy: -539.423 where: short stacking energy: -233.606 Base-Backbone interact. energy: -1.203 local terms energy: -216.563206 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -724.539172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.539172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.149860 (E_RNA) where: Base-Base interactions energy: -516.266 where: short stacking energy: -215.596 Base-Backbone interact. energy: -2.118 local terms energy: -206.765391 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -695.075853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.075853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.647093 (E_RNA) where: Base-Base interactions energy: -477.852 where: short stacking energy: -192.552 Base-Backbone interact. energy: -1.187 local terms energy: -216.607966 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -54.172 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -683.735497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.735497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.912560 (E_RNA) where: Base-Base interactions energy: -471.127 where: short stacking energy: -210.052 Base-Backbone interact. energy: -1.836 local terms energy: -211.949641 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -674.152634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.152634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.223485 (E_RNA) where: Base-Base interactions energy: -464.116 where: short stacking energy: -195.727 Base-Backbone interact. energy: 0.159 local terms energy: -211.265831 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 1.071 (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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -660.010221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.010221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.031358 (E_RNA) where: Base-Base interactions energy: -467.697 where: short stacking energy: -199.143 Base-Backbone interact. energy: -0.766 local terms energy: -192.568123 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 1.021 (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: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -626.591630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.591630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.944086 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -175.235 Base-Backbone interact. energy: -0.823 local terms energy: -187.952854 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -50.130 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: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -608.077494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.077494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.764171 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -182.899 Base-Backbone interact. energy: 0.076 local terms energy: -181.149291 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -616.109925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.109925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.566322 (E_RNA) where: Base-Base interactions energy: -449.007 where: short stacking energy: -176.561 Base-Backbone interact. energy: 3.248 local terms energy: -171.807251 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -769.813310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.813310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.770385 (E_RNA) where: Base-Base interactions energy: -542.069 where: short stacking energy: -229.452 Base-Backbone interact. energy: -0.409 local terms energy: -229.291849 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -62.171 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -769.162761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.162761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.376790 (E_RNA) where: Base-Base interactions energy: -532.228 where: short stacking energy: -228.884 Base-Backbone interact. energy: -0.863 local terms energy: -236.286489 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -63.950 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: 234 Temperature: 1.000000 Total energy: -721.141747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.141747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.285162 (E_RNA) where: Base-Base interactions energy: -518.968 where: short stacking energy: -215.187 Base-Backbone interact. energy: -2.184 local terms energy: -200.133661 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -53.536 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: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -693.560946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.560946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.786123 (E_RNA) where: Base-Base interactions energy: -502.398 where: short stacking energy: -207.681 Base-Backbone interact. energy: -1.069 local terms energy: -190.319148 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -47.827 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -676.404870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.404870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.433297 (E_RNA) where: Base-Base interactions energy: -488.900 where: short stacking energy: -191.336 Base-Backbone interact. energy: -1.032 local terms energy: -189.501211 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -678.101097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.101097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.551122 (E_RNA) where: Base-Base interactions energy: -461.496 where: short stacking energy: -196.261 Base-Backbone interact. energy: 2.863 local terms energy: -219.918187 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -58.390 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -635.362322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.362322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.035038 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -199.670 Base-Backbone interact. energy: -0.445 local terms energy: -190.987605 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -612.985031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.985031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.463703 (E_RNA) where: Base-Base interactions energy: -424.014 where: short stacking energy: -172.984 Base-Backbone interact. energy: 0.375 local terms energy: -189.824628 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -591.097815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.752076 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.752 local terms energy: -177.431844 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -598.907596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.907596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.487237 (E_RNA) where: Base-Base interactions energy: -440.706 where: short stacking energy: -190.590 Base-Backbone interact. energy: -0.071 local terms energy: -158.710144 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -775.474924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.474924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.840799 (E_RNA) where: Base-Base interactions energy: -539.020 where: short stacking energy: -236.421 Base-Backbone interact. energy: -2.170 local terms energy: -235.649940 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -66.414 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -760.400257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.400257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.743936 (E_RNA) where: Base-Base interactions energy: -534.697 where: short stacking energy: -227.724 Base-Backbone interact. energy: -0.322 local terms energy: -225.725149 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -61.592 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: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -722.902860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.902860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.223342 (E_RNA) where: Base-Base interactions energy: -510.284 where: short stacking energy: -205.910 Base-Backbone interact. energy: -0.873 local terms energy: -212.065508 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -54.060 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -700.908173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.908173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.592408 (E_RNA) where: Base-Base interactions energy: -506.767 where: short stacking energy: -212.339 Base-Backbone interact. energy: 0.178 local terms energy: -196.003675 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -54.108 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -660.184314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.184314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.431211 (E_RNA) where: Base-Base interactions energy: -471.505 where: short stacking energy: -185.347 Base-Backbone interact. energy: 4.477 local terms energy: -193.403269 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -47.627 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: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -666.223334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.223334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.964901 (E_RNA) where: Base-Base interactions energy: -471.341 where: short stacking energy: -186.624 Base-Backbone interact. energy: -1.729 local terms energy: -193.894542 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -55.726 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -644.416914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.416914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.887798 (E_RNA) where: Base-Base interactions energy: -452.008 where: short stacking energy: -193.409 Base-Backbone interact. energy: 0.970 local terms energy: -193.850162 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -55.618 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: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -594.053497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.569354 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -181.160 Base-Backbone interact. energy: 1.917 local terms energy: -185.016250 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.516 (S_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: 235 Temperature: 1.300000 Total energy: -598.036878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903577 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -178.106 Base-Backbone interact. energy: 0.797 local terms energy: -159.438697 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -573.745277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136544 (E_RNA) where: Base-Base interactions energy: -415.473 where: short stacking energy: -164.067 Base-Backbone interact. energy: -3.387 local terms energy: -158.276490 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -770.337089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.337089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.351951 (E_RNA) where: Base-Base interactions energy: -538.311 where: short stacking energy: -223.694 Base-Backbone interact. energy: -2.062 local terms energy: -230.979763 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 1.015 (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: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -749.267714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.267714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.341146 (E_RNA) where: Base-Base interactions energy: -536.829 where: short stacking energy: -213.366 Base-Backbone interact. energy: -1.982 local terms energy: -210.530559 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -58.541 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -723.602314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.602314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.351659 (E_RNA) where: Base-Base interactions energy: -513.487 where: short stacking energy: -216.281 Base-Backbone interact. energy: -0.296 local terms energy: -214.568910 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -698.018485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.018485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.296427 (E_RNA) where: Base-Base interactions energy: -487.238 where: short stacking energy: -195.249 Base-Backbone interact. energy: -2.004 local terms energy: -209.054378 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -55.891 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: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -688.109635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.109635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.268136 (E_RNA) where: Base-Base interactions energy: -479.697 where: short stacking energy: -208.369 Base-Backbone interact. energy: 1.326 local terms energy: -209.896830 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -58.823 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -679.227719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.227719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.423141 (E_RNA) where: Base-Base interactions energy: -478.381 where: short stacking energy: -176.255 Base-Backbone interact. energy: -1.705 local terms energy: -199.337098 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -48.251 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -630.894053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.894053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.264396 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -182.991 Base-Backbone interact. energy: -1.162 local terms energy: -184.348051 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -594.250410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.250410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.255088 (E_RNA) where: Base-Base interactions energy: -418.206 where: short stacking energy: -175.801 Base-Backbone interact. energy: -0.281 local terms energy: -176.768565 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 1.005 (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: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -591.662349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.662349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.142625 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -169.260 Base-Backbone interact. energy: 0.286 local terms energy: -180.583238 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.273 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: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -578.914222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.252470 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.790 local terms energy: -170.567725 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -43.595 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: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -777.796709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.796709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.772817 (E_RNA) where: Base-Base interactions energy: -548.814 where: short stacking energy: -226.250 Base-Backbone interact. energy: -1.212 local terms energy: -228.747371 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: 0.976 (S_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: 237 Temperature: 0.950000 Total energy: -753.798632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.798632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.929739 (E_RNA) where: Base-Base interactions energy: -539.678 where: short stacking energy: -207.201 Base-Backbone interact. energy: -0.845 local terms energy: -213.406732 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -61.357 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -724.548948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.548948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.065214 (E_RNA) where: Base-Base interactions energy: -512.601 where: short stacking energy: -209.194 Base-Backbone interact. energy: -0.660 local terms energy: -212.804486 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -716.751505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.751505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.133022 (E_RNA) where: Base-Base interactions energy: -509.967 where: short stacking energy: -223.203 Base-Backbone interact. energy: 0.545 local terms energy: -207.710941 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -59.321 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -684.078169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.078169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.468810 (E_RNA) where: Base-Base interactions energy: -471.133 where: short stacking energy: -200.063 Base-Backbone interact. energy: -0.462 local terms energy: -213.873542 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -663.922832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.922832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.202115 (E_RNA) where: Base-Base interactions energy: -479.794 where: short stacking energy: -191.922 Base-Backbone interact. energy: 0.197 local terms energy: -184.604927 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.046 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: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -644.918037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.918037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.841699 (E_RNA) where: Base-Base interactions energy: -451.942 where: short stacking energy: -186.995 Base-Backbone interact. energy: -0.408 local terms energy: -193.491550 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -602.450373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.450373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.520438 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -180.217 Base-Backbone interact. energy: 1.891 local terms energy: -166.573496 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.415 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -596.389368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854673 (E_RNA) where: Base-Base interactions energy: -414.029 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.456 local terms energy: -182.369768 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -41.237 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: 237 Temperature: 1.350000 Total energy: -592.200130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.200130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886253 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -181.244 Base-Backbone interact. energy: 0.729 local terms energy: -173.761436 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -767.997133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.997133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.269110 (E_RNA) where: Base-Base interactions energy: -545.340 where: short stacking energy: -227.387 Base-Backbone interact. energy: -0.963 local terms energy: -221.965867 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -55.428 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: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -737.580771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.580771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.334426 (E_RNA) where: Base-Base interactions energy: -537.735 where: short stacking energy: -199.953 Base-Backbone interact. energy: -2.442 local terms energy: -198.157868 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -746.502322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.502322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.054953 (E_RNA) where: Base-Base interactions energy: -526.125 where: short stacking energy: -211.796 Base-Backbone interact. energy: -1.927 local terms energy: -221.003747 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -62.875 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -704.963197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.963197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.368259 (E_RNA) where: Base-Base interactions energy: -496.371 where: short stacking energy: -215.416 Base-Backbone interact. energy: -0.401 local terms energy: -208.596288 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -691.543556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.543556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.123533 (E_RNA) where: Base-Base interactions energy: -478.008 where: short stacking energy: -216.095 Base-Backbone interact. energy: -0.157 local terms energy: -213.958422 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -59.950 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -674.907961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.907961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.528771 (E_RNA) where: Base-Base interactions energy: -477.130 where: short stacking energy: -202.385 Base-Backbone interact. energy: -0.800 local terms energy: -197.599431 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.621 (S_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: -612.739962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.739962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.425715 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -177.672 Base-Backbone interact. energy: -1.590 local terms energy: -188.213785 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -640.424836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.424836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.653285 (E_RNA) where: Base-Base interactions energy: -460.302 where: short stacking energy: -193.397 Base-Backbone interact. energy: 1.854 local terms energy: -182.204987 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -600.233836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.672269 (E_RNA) where: Base-Base interactions energy: -432.130 where: short stacking energy: -172.835 Base-Backbone interact. energy: 2.056 local terms energy: -171.598596 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -578.702480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.702480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003234 (E_RNA) where: Base-Base interactions energy: -409.585 where: short stacking energy: -177.121 Base-Backbone interact. energy: -0.243 local terms energy: -169.175359 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -40.905 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -765.298893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.298893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.554734 (E_RNA) where: Base-Base interactions energy: -548.757 where: short stacking energy: -235.731 Base-Backbone interact. energy: -2.374 local terms energy: -214.423417 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -59.091 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -746.005483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.005483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.708362 (E_RNA) where: Base-Base interactions energy: -525.278 where: short stacking energy: -220.651 Base-Backbone interact. energy: -1.705 local terms energy: -220.724896 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -726.786759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.786759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.073501 (E_RNA) where: Base-Base interactions energy: -527.209 where: short stacking energy: -215.916 Base-Backbone interact. energy: -1.707 local terms energy: -198.157991 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -55.955 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: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -693.531403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.531403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.986801 (E_RNA) where: Base-Base interactions energy: -486.050 where: short stacking energy: -218.421 Base-Backbone interact. energy: 0.106 local terms energy: -208.043615 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -714.982954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.982954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.177765 (E_RNA) where: Base-Base interactions energy: -485.662 where: short stacking energy: -222.101 Base-Backbone interact. energy: -1.028 local terms energy: -228.487875 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -64.314 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -665.593425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.593425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.831613 (E_RNA) where: Base-Base interactions energy: -478.872 where: short stacking energy: -199.301 Base-Backbone interact. energy: 5.373 local terms energy: -192.332659 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -51.942 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: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -606.716724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.716724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.250888 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -194.744 Base-Backbone interact. energy: -0.060 local terms energy: -161.061603 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -43.503 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -607.015321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.015321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.766136 (E_RNA) where: Base-Base interactions energy: -442.505 where: short stacking energy: -178.836 Base-Backbone interact. energy: 0.021 local terms energy: -165.281183 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -598.973750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.973750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.116983 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -177.100 Base-Backbone interact. energy: -0.926 local terms energy: -183.372131 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 1.143 (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: 239 Temperature: 1.350000 Total energy: -607.893116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.893116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.485981 (E_RNA) where: Base-Base interactions energy: -444.201 where: short stacking energy: -166.036 Base-Backbone interact. energy: 1.157 local terms energy: -165.441415 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -755.181723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.181723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.157280 (E_RNA) where: Base-Base interactions energy: -539.816 where: short stacking energy: -218.524 Base-Backbone interact. energy: -0.331 local terms energy: -217.009959 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -759.007384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.007384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.356359 (E_RNA) where: Base-Base interactions energy: -537.604 where: short stacking energy: -228.964 Base-Backbone interact. energy: -0.849 local terms energy: -220.902870 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -59.958 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: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -705.510738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.510738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.900833 (E_RNA) where: Base-Base interactions energy: -507.721 where: short stacking energy: -197.233 Base-Backbone interact. energy: -2.315 local terms energy: -196.864866 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -709.338564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.338564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.060819 (E_RNA) where: Base-Base interactions energy: -507.435 where: short stacking energy: -215.300 Base-Backbone interact. energy: -0.420 local terms energy: -202.206720 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -678.347411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.347411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.112916 (E_RNA) where: Base-Base interactions energy: -473.781 where: short stacking energy: -206.850 Base-Backbone interact. energy: -0.874 local terms energy: -204.458267 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -675.172080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.172080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.627637 (E_RNA) where: Base-Base interactions energy: -477.845 where: short stacking energy: -214.410 Base-Backbone interact. energy: -0.397 local terms energy: -197.385843 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -590.846023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.846023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659081 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -164.624 Base-Backbone interact. energy: -1.791 local terms energy: -172.569100 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -631.928143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.928143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.900936 (E_RNA) where: Base-Base interactions energy: -449.748 where: short stacking energy: -194.434 Base-Backbone interact. energy: -0.830 local terms energy: -182.322875 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -593.826143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.826143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.321892 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.915 local terms energy: -177.940647 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -605.572084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.572084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051846 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.375 local terms energy: -179.848000 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -46.631 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -735.183887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.183887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.217583 (E_RNA) where: Base-Base interactions energy: -524.431 where: short stacking energy: -213.373 Base-Backbone interact. energy: 1.824 local terms energy: -215.609773 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 3.034 (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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -760.077085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.077085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.271370 (E_RNA) where: Base-Base interactions energy: -547.486 where: short stacking energy: -215.959 Base-Backbone interact. energy: -0.733 local terms energy: -212.052460 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -57.322 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -732.053329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.053329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.277135 (E_RNA) where: Base-Base interactions energy: -528.724 where: short stacking energy: -218.274 Base-Backbone interact. energy: 0.796 local terms energy: -204.349836 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -53.972 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: 241 Temperature: 1.050000 Total energy: -711.503620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.503620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.213930 (E_RNA) where: Base-Base interactions energy: -499.998 where: short stacking energy: -216.392 Base-Backbone interact. energy: 0.243 local terms energy: -212.458496 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -689.409558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.409558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.633687 (E_RNA) where: Base-Base interactions energy: -481.921 where: short stacking energy: -211.074 Base-Backbone interact. energy: -1.739 local terms energy: -205.974185 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -59.132 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -682.940743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.940743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.113579 (E_RNA) where: Base-Base interactions energy: -480.916 where: short stacking energy: -186.725 Base-Backbone interact. energy: -2.496 local terms energy: -200.701577 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: 1.173 (S_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: 241 Temperature: 1.200000 Total energy: -640.450121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.450121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.764956 (E_RNA) where: Base-Base interactions energy: -447.422 where: short stacking energy: -181.188 Base-Backbone interact. energy: -1.600 local terms energy: -191.742641 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.845 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: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -610.469432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.469432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.143318 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -170.168 Base-Backbone interact. energy: -1.323 local terms energy: -193.839018 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.674 (S_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: 241 Temperature: 1.300000 Total energy: -600.121740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.941663 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.953 local terms energy: -182.977060 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -623.088622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.088622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.779866 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -180.083 Base-Backbone interact. energy: -0.223 local terms energy: -205.407004 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -55.287 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -762.873019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.873019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.535710 (E_RNA) where: Base-Base interactions energy: -527.925 where: short stacking energy: -221.799 Base-Backbone interact. energy: -3.633 local terms energy: -231.977332 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -720.540366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.540366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.692867 (E_RNA) where: Base-Base interactions energy: -515.898 where: short stacking energy: -193.268 Base-Backbone interact. energy: -2.309 local terms energy: -202.485618 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -51.614 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -722.625420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.625420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.120380 (E_RNA) where: Base-Base interactions energy: -504.103 where: short stacking energy: -202.268 Base-Backbone interact. energy: -0.942 local terms energy: -218.075835 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -54.571 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -699.601466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.601466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.987098 (E_RNA) where: Base-Base interactions energy: -490.629 where: short stacking energy: -203.641 Base-Backbone interact. energy: 0.204 local terms energy: -209.561778 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -54.167 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: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -696.298618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.298618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.690322 (E_RNA) where: Base-Base interactions energy: -494.772 where: short stacking energy: -216.985 Base-Backbone interact. energy: -0.400 local terms energy: -201.518513 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -57.234 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -702.424685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.424685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.751672 (E_RNA) where: Base-Base interactions energy: -504.979 where: short stacking energy: -215.413 Base-Backbone interact. energy: -2.002 local terms energy: -195.770911 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -58.069 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -639.566673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.566673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.005250 (E_RNA) where: Base-Base interactions energy: -447.728 where: short stacking energy: -184.160 Base-Backbone interact. energy: -1.349 local terms energy: -190.927940 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -596.711185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.711185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072144 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -184.293 Base-Backbone interact. energy: -0.185 local terms energy: -163.074328 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -45.534 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -606.292500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.292500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.608939 (E_RNA) where: Base-Base interactions energy: -428.790 where: short stacking energy: -176.703 Base-Backbone interact. energy: -2.319 local terms energy: -175.500353 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -44.964 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: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -598.353960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.353960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086352 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -179.962 Base-Backbone interact. energy: -0.881 local terms energy: -167.348365 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -773.972226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.972226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.871976 (E_RNA) where: Base-Base interactions energy: -543.595 where: short stacking energy: -230.397 Base-Backbone interact. energy: -0.696 local terms energy: -230.581064 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -65.913 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -761.384207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.384207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.452362 (E_RNA) where: Base-Base interactions energy: -535.385 where: short stacking energy: -223.383 Base-Backbone interact. energy: -2.486 local terms energy: -223.581581 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -60.386 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: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -716.471422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.471422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.217124 (E_RNA) where: Base-Base interactions energy: -509.176 where: short stacking energy: -192.448 Base-Backbone interact. energy: -0.238 local terms energy: -207.803059 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -697.002125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.002125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.177197 (E_RNA) where: Base-Base interactions energy: -501.249 where: short stacking energy: -195.231 Base-Backbone interact. energy: -0.581 local terms energy: -195.347583 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -53.098 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: 243 Temperature: 1.100000 Total energy: -669.104716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.104716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.250278 (E_RNA) where: Base-Base interactions energy: -474.634 where: short stacking energy: -201.964 Base-Backbone interact. energy: -1.943 local terms energy: -192.673860 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.306 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -672.346777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.346777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.727408 (E_RNA) where: Base-Base interactions energy: -480.572 where: short stacking energy: -204.373 Base-Backbone interact. energy: -0.887 local terms energy: -191.268529 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -648.379995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.379995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.447504 (E_RNA) where: Base-Base interactions energy: -466.506 where: short stacking energy: -182.669 Base-Backbone interact. energy: -1.606 local terms energy: -181.334969 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -625.742340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.742340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.547136 (E_RNA) where: Base-Base interactions energy: -449.183 where: short stacking energy: -180.177 Base-Backbone interact. energy: -0.101 local terms energy: -178.263824 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -53.108 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -586.319485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.319485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860324 (E_RNA) where: Base-Base interactions energy: -417.425 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.254 local terms energy: -169.180865 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -582.422021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988808 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.153 local terms energy: -163.563552 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -39.888 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: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -771.179460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.179460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.775486 (E_RNA) where: Base-Base interactions energy: -557.479 where: short stacking energy: -239.865 Base-Backbone interact. energy: -1.349 local terms energy: -213.947486 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -62.803 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -753.240438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.240438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.784889 (E_RNA) where: Base-Base interactions energy: -517.778 where: short stacking energy: -224.292 Base-Backbone interact. energy: -0.807 local terms energy: -235.200380 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -715.659345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.659345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.707022 (E_RNA) where: Base-Base interactions energy: -513.073 where: short stacking energy: -207.943 Base-Backbone interact. energy: -1.634 local terms energy: -201.000484 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -53.466 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: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -704.120745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.120745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.264278 (E_RNA) where: Base-Base interactions energy: -496.691 where: short stacking energy: -208.126 Base-Backbone interact. energy: -0.274 local terms energy: -207.299280 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -58.418 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -695.267048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.267048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.294172 (E_RNA) where: Base-Base interactions energy: -490.301 where: short stacking energy: -195.397 Base-Backbone interact. energy: -0.460 local terms energy: -204.532928 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -54.104 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -669.434097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.434097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.044565 (E_RNA) where: Base-Base interactions energy: -490.454 where: short stacking energy: -199.255 Base-Backbone interact. energy: -2.056 local terms energy: -179.533917 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -612.383343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.383343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.971882 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -172.837 Base-Backbone interact. energy: -1.056 local terms energy: -182.330184 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -618.529074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.529074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.012634 (E_RNA) where: Base-Base interactions energy: -444.136 where: short stacking energy: -168.445 Base-Backbone interact. energy: 0.337 local terms energy: -175.213433 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -615.822182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.822182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.995666 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -180.748 Base-Backbone interact. energy: 0.908 local terms energy: -189.266466 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 1.173 (S_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: 244 Temperature: 1.350000 Total energy: -592.864004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.317597 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -186.256 Base-Backbone interact. energy: -0.703 local terms energy: -165.718606 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.454 (S_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: 245 Temperature: 0.900000 Total energy: -772.222714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.222714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.863124 (E_RNA) where: Base-Base interactions energy: -544.782 where: short stacking energy: -218.463 Base-Backbone interact. energy: 0.670 local terms energy: -229.751081 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -57.410 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -750.867582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.867582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.325244 (E_RNA) where: Base-Base interactions energy: -528.950 where: short stacking energy: -217.931 Base-Backbone interact. energy: -2.024 local terms energy: -220.350670 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -717.701961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.701961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.882663 (E_RNA) where: Base-Base interactions energy: -512.475 where: short stacking energy: -193.710 Base-Backbone interact. energy: -1.882 local terms energy: -203.526216 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -45.539 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -728.842790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.842790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.111096 (E_RNA) where: Base-Base interactions energy: -528.132 where: short stacking energy: -215.812 Base-Backbone interact. energy: -2.294 local terms energy: -198.685375 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -56.836 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: 245 Temperature: 1.100000 Total energy: -673.915099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.915099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.667114 (E_RNA) where: Base-Base interactions energy: -470.038 where: short stacking energy: -202.811 Base-Backbone interact. energy: -1.679 local terms energy: -202.950109 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -676.266312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.266312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.676999 (E_RNA) where: Base-Base interactions energy: -488.954 where: short stacking energy: -205.218 Base-Backbone interact. energy: -0.918 local terms energy: -186.804839 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -55.319 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: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -611.710111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.710111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.484367 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.543 local terms energy: -186.965281 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 4.774 (S_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: 245 Temperature: 1.250000 Total energy: -616.446814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.446814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.996710 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -183.182 Base-Backbone interact. energy: -0.568 local terms energy: -171.963179 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -587.081880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.081880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193648 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -167.808 Base-Backbone interact. energy: -1.533 local terms energy: -164.842637 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -589.188091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.834314 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -158.990 Base-Backbone interact. energy: -1.135 local terms energy: -183.518255 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -769.235792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.235792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.697752 (E_RNA) where: Base-Base interactions energy: -544.214 where: short stacking energy: -223.608 Base-Backbone interact. energy: -0.210 local terms energy: -225.274295 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: 0.462 (S_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: 246 Temperature: 0.950000 Total energy: -763.428513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.428513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.549749 (E_RNA) where: Base-Base interactions energy: -528.989 where: short stacking energy: -221.604 Base-Backbone interact. energy: -2.354 local terms energy: -232.206793 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -61.765 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: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -710.411430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.411430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.109389 (E_RNA) where: Base-Base interactions energy: -510.074 where: short stacking energy: -211.437 Base-Backbone interact. energy: -1.673 local terms energy: -199.362580 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -53.625 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -723.874753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.874753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.378979 (E_RNA) where: Base-Base interactions energy: -512.532 where: short stacking energy: -209.805 Base-Backbone interact. energy: -3.261 local terms energy: -208.585681 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -56.806 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -683.465972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.465972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.588357 (E_RNA) where: Base-Base interactions energy: -486.440 where: short stacking energy: -191.586 Base-Backbone interact. energy: 0.625 local terms energy: -197.774090 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -43.795 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -650.615692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.615692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.327432 (E_RNA) where: Base-Base interactions energy: -464.764 where: short stacking energy: -188.526 Base-Backbone interact. energy: 0.100 local terms energy: -190.662951 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -651.592926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.592926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.085016 (E_RNA) where: Base-Base interactions energy: -461.611 where: short stacking energy: -196.345 Base-Backbone interact. energy: -0.886 local terms energy: -189.587988 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 0.492 (S_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: 246 Temperature: 1.250000 Total energy: -608.523758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.523758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.213563 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -170.589 Base-Backbone interact. energy: -1.203 local terms energy: -172.121278 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -600.869934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.869934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.377836 (E_RNA) where: Base-Base interactions energy: -434.078 where: short stacking energy: -172.226 Base-Backbone interact. energy: 0.359 local terms energy: -167.659430 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -591.162224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.162224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.194096 (E_RNA) where: Base-Base interactions energy: -436.706 where: short stacking energy: -181.678 Base-Backbone interact. energy: -0.291 local terms energy: -156.197574 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -762.257132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.257132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.702240 (E_RNA) where: Base-Base interactions energy: -535.756 where: short stacking energy: -221.672 Base-Backbone interact. energy: -2.087 local terms energy: -224.858677 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -61.739 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -744.420393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.420393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.735484 (E_RNA) where: Base-Base interactions energy: -514.752 where: short stacking energy: -211.450 Base-Backbone interact. energy: -2.439 local terms energy: -227.544782 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -58.229 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: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -729.650456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.650456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.645133 (E_RNA) where: Base-Base interactions energy: -524.091 where: short stacking energy: -215.108 Base-Backbone interact. energy: -0.735 local terms energy: -206.818984 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -699.036520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.036520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.400360 (E_RNA) where: Base-Base interactions energy: -503.591 where: short stacking energy: -207.999 Base-Backbone interact. energy: 0.133 local terms energy: -195.942776 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -48.030 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: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -688.330284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.330284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.679105 (E_RNA) where: Base-Base interactions energy: -494.676 where: short stacking energy: -203.746 Base-Backbone interact. energy: 0.572 local terms energy: -194.574804 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -56.034 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: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -639.255409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.255409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.505002 (E_RNA) where: Base-Base interactions energy: -446.728 where: short stacking energy: -187.782 Base-Backbone interact. energy: -0.380 local terms energy: -192.396840 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -52.105 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: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -640.140106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.140106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.699452 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -171.986 Base-Backbone interact. energy: -0.834 local terms energy: -192.617327 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -585.392585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.392585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.954519 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -165.662 Base-Backbone interact. energy: -1.541 local terms energy: -164.442839 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -559.450224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.791016 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -164.392 Base-Backbone interact. energy: -2.015 local terms energy: -158.870679 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -589.222690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.222690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645959 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -175.512 Base-Backbone interact. energy: 0.694 local terms energy: -167.583175 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 6.423 (S_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: 248 Temperature: 0.900000 Total energy: -767.625181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.625181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.086837 (E_RNA) where: Base-Base interactions energy: -539.196 where: short stacking energy: -221.368 Base-Backbone interact. energy: -1.590 local terms energy: -227.300801 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -60.585 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -746.558551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.558551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.038587 (E_RNA) where: Base-Base interactions energy: -527.835 where: short stacking energy: -227.259 Base-Backbone interact. energy: -0.908 local terms energy: -218.295862 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -67.191 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: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -727.624150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.624150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.007039 (E_RNA) where: Base-Base interactions energy: -513.946 where: short stacking energy: -211.601 Base-Backbone interact. energy: -1.471 local terms energy: -212.590807 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -58.642 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: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -674.499269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.499269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.058780 (E_RNA) where: Base-Base interactions energy: -468.012 where: short stacking energy: -195.869 Base-Backbone interact. energy: -0.735 local terms energy: -206.312068 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -679.239864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.239864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.379221 (E_RNA) where: Base-Base interactions energy: -472.302 where: short stacking energy: -193.618 Base-Backbone interact. energy: -2.337 local terms energy: -204.740124 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -53.064 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: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -642.497579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.497579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.015775 (E_RNA) where: Base-Base interactions energy: -452.431 where: short stacking energy: -200.620 Base-Backbone interact. energy: -0.483 local terms energy: -193.100994 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 3.518 (S_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: 248 Temperature: 1.200000 Total energy: -624.372589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.372589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.958479 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -185.869 Base-Backbone interact. energy: -0.726 local terms energy: -189.634482 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -630.771054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.771054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.225193 (E_RNA) where: Base-Base interactions energy: -453.026 where: short stacking energy: -186.711 Base-Backbone interact. energy: -0.866 local terms energy: -177.333714 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -549.633967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.500315 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.554 local terms energy: -154.591411 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -562.446718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.446718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605668 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -156.162 Base-Backbone interact. energy: -2.324 local terms energy: -165.925035 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -769.548714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.548714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.606608 (E_RNA) where: Base-Base interactions energy: -534.439 where: short stacking energy: -226.517 Base-Backbone interact. energy: -1.569 local terms energy: -233.598788 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -58.539 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: 249 Temperature: 0.950000 Total energy: -760.084134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.084134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.200959 (E_RNA) where: Base-Base interactions energy: -532.680 where: short stacking energy: -227.146 Base-Backbone interact. energy: -2.843 local terms energy: -224.677793 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -65.254 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -719.000417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.000417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.602224 (E_RNA) where: Base-Base interactions energy: -497.603 where: short stacking energy: -212.108 Base-Backbone interact. energy: -1.682 local terms energy: -220.317054 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -695.658268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.658268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.747001 (E_RNA) where: Base-Base interactions energy: -494.344 where: short stacking energy: -197.889 Base-Backbone interact. energy: -1.055 local terms energy: -200.348126 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -49.891 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -685.945548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.945548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.046992 (E_RNA) where: Base-Base interactions energy: -489.600 where: short stacking energy: -214.099 Base-Backbone interact. energy: -1.043 local terms energy: -195.404304 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -58.791 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -658.900464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.900464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.300936 (E_RNA) where: Base-Base interactions energy: -459.752 where: short stacking energy: -181.452 Base-Backbone interact. energy: -0.289 local terms energy: -199.259921 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -643.290942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.290942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.936539 (E_RNA) where: Base-Base interactions energy: -458.140 where: short stacking energy: -194.792 Base-Backbone interact. energy: -0.882 local terms energy: -184.913983 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -628.034086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.034086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.304759 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.993 local terms energy: -181.821421 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.043 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -589.615800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224933 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -179.989 Base-Backbone interact. energy: -0.890 local terms energy: -156.612312 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -559.262024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.262024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563637 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.707 local terms energy: -147.860162 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 5.302 (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: 250 Temperature: 0.900000 Total energy: -774.292787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.292787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.481808 (E_RNA) where: Base-Base interactions energy: -550.678 where: short stacking energy: -225.317 Base-Backbone interact. energy: -1.400 local terms energy: -222.404177 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -65.842 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -755.562383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.562383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.949205 (E_RNA) where: Base-Base interactions energy: -539.030 where: short stacking energy: -221.963 Base-Backbone interact. energy: -0.905 local terms energy: -216.014335 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -732.469796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.469796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.104125 (E_RNA) where: Base-Base interactions energy: -520.602 where: short stacking energy: -208.553 Base-Backbone interact. energy: -1.776 local terms energy: -210.725781 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -55.369 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -684.698194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.698194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.742896 (E_RNA) where: Base-Base interactions energy: -483.558 where: short stacking energy: -183.104 Base-Backbone interact. energy: -0.870 local terms energy: -201.314677 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 1.045 (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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -706.409703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.409703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.925824 (E_RNA) where: Base-Base interactions energy: -499.607 where: short stacking energy: -213.283 Base-Backbone interact. energy: 0.198 local terms energy: -207.516227 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -669.762311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.762311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.905550 (E_RNA) where: Base-Base interactions energy: -471.695 where: short stacking energy: -195.918 Base-Backbone interact. energy: -0.615 local terms energy: -197.595802 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -51.776 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: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -616.330630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.330630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.452375 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -180.161 Base-Backbone interact. energy: -0.786 local terms energy: -177.668853 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -46.392 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -624.953096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.953096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.171321 (E_RNA) where: Base-Base interactions energy: -451.262 where: short stacking energy: -163.863 Base-Backbone interact. energy: -3.096 local terms energy: -170.813594 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -46.415 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: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -586.169118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.169118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609741 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.269 local terms energy: -158.455492 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.441 (S_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: 250 Temperature: 1.350000 Total energy: -555.887011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.887011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.126282 (E_RNA) where: Base-Base interactions energy: -400.794 where: short stacking energy: -160.756 Base-Backbone interact. energy: 0.745 local terms energy: -157.077667 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 1.239 (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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -766.463574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.463574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.955393 (E_RNA) where: Base-Base interactions energy: -542.886 where: short stacking energy: -226.403 Base-Backbone interact. energy: -1.244 local terms energy: -222.825802 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -54.736 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -763.865907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.865907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.772323 (E_RNA) where: Base-Base interactions energy: -541.158 where: short stacking energy: -223.004 Base-Backbone interact. energy: -1.933 local terms energy: -221.681530 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -749.782988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.782988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.103908 (E_RNA) where: Base-Base interactions energy: -540.978 where: short stacking energy: -214.878 Base-Backbone interact. energy: -0.703 local terms energy: -208.422714 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -57.937 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: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -697.763255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.763255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.938142 (E_RNA) where: Base-Base interactions energy: -492.761 where: short stacking energy: -200.199 Base-Backbone interact. energy: -0.684 local terms energy: -204.493096 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -48.814 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: 251 Temperature: 1.100000 Total energy: -691.823469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.823469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.155668 (E_RNA) where: Base-Base interactions energy: -490.490 where: short stacking energy: -213.114 Base-Backbone interact. energy: -0.343 local terms energy: -201.322200 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -59.559 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: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -653.411680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.411680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.548283 (E_RNA) where: Base-Base interactions energy: -459.659 where: short stacking energy: -196.015 Base-Backbone interact. energy: -0.513 local terms energy: -193.376351 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -43.925 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: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -653.420755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.420755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.225274 (E_RNA) where: Base-Base interactions energy: -469.262 where: short stacking energy: -185.925 Base-Backbone interact. energy: -0.072 local terms energy: -185.890918 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -624.328724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.328724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.792627 (E_RNA) where: Base-Base interactions energy: -452.814 where: short stacking energy: -183.177 Base-Backbone interact. energy: -2.017 local terms energy: -169.962192 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -46.339 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: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -559.230041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.230041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839242 (E_RNA) where: Base-Base interactions energy: -390.950 where: short stacking energy: -163.104 Base-Backbone interact. energy: 0.282 local terms energy: -169.170784 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -540.134977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.134977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.009094 (E_RNA) where: Base-Base interactions energy: -374.855 where: short stacking energy: -149.075 Base-Backbone interact. energy: 1.913 local terms energy: -170.066495 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -761.748762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.748762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.868584 (E_RNA) where: Base-Base interactions energy: -534.085 where: short stacking energy: -222.254 Base-Backbone interact. energy: -0.929 local terms energy: -226.855165 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -63.784 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: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -759.746988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.746988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.965377 (E_RNA) where: Base-Base interactions energy: -523.863 where: short stacking energy: -212.781 Base-Backbone interact. energy: -3.037 local terms energy: -233.065855 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -60.280 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: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -757.367858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.367858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.560592 (E_RNA) where: Base-Base interactions energy: -533.670 where: short stacking energy: -227.995 Base-Backbone interact. energy: -2.294 local terms energy: -221.596121 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -62.038 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: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -693.814911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.814911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.202668 (E_RNA) where: Base-Base interactions energy: -497.370 where: short stacking energy: -200.708 Base-Backbone interact. energy: -1.263 local terms energy: -195.570027 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -55.520 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: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -684.986080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.986080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.549491 (E_RNA) where: Base-Base interactions energy: -478.187 where: short stacking energy: -195.118 Base-Backbone interact. energy: -1.277 local terms energy: -206.084874 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -639.391759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.391759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.460328 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -190.413 Base-Backbone interact. energy: 0.962 local terms energy: -200.259796 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -52.038 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: 252 Temperature: 1.200000 Total energy: -679.056345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.056345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.798796 (E_RNA) where: Base-Base interactions energy: -472.112 where: short stacking energy: -184.548 Base-Backbone interact. energy: -0.737 local terms energy: -206.950069 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -54.566 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -640.249289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.249289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.828368 (E_RNA) where: Base-Base interactions energy: -449.790 where: short stacking energy: -183.722 Base-Backbone interact. energy: -0.378 local terms energy: -190.660613 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -578.444036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.444036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.942345 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -168.934 Base-Backbone interact. energy: 0.383 local terms energy: -170.415967 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 7.498 (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: 252 Temperature: 1.350000 Total energy: -569.331664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.331664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.395827 (E_RNA) where: Base-Base interactions energy: -394.855 where: short stacking energy: -157.490 Base-Backbone interact. energy: -2.195 local terms energy: -175.346026 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -753.413875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.413875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.776488 (E_RNA) where: Base-Base interactions energy: -524.578 where: short stacking energy: -233.452 Base-Backbone interact. energy: -0.689 local terms energy: -228.509213 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -65.410 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: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -751.657440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.657440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.964377 (E_RNA) where: Base-Base interactions energy: -521.958 where: short stacking energy: -229.371 Base-Backbone interact. energy: -1.272 local terms energy: -228.734023 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -65.705 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -740.336809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.336809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.719510 (E_RNA) where: Base-Base interactions energy: -533.396 where: short stacking energy: -212.711 Base-Backbone interact. energy: -2.128 local terms energy: -205.196315 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -54.852 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: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -721.040121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.040121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.157519 (E_RNA) where: Base-Base interactions energy: -502.485 where: short stacking energy: -221.096 Base-Backbone interact. energy: -0.871 local terms energy: -217.801799 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -65.637 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: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -714.050084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.050084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.488128 (E_RNA) where: Base-Base interactions energy: -499.312 where: short stacking energy: -203.992 Base-Backbone interact. energy: -0.191 local terms energy: -215.985199 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -674.649313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.649313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.038621 (E_RNA) where: Base-Base interactions energy: -477.072 where: short stacking energy: -197.777 Base-Backbone interact. energy: 2.621 local terms energy: -200.586973 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -51.972 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -646.893233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.893233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.141177 (E_RNA) where: Base-Base interactions energy: -451.152 where: short stacking energy: -183.400 Base-Backbone interact. energy: -2.115 local terms energy: -193.874090 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -649.699955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.699955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.373268 (E_RNA) where: Base-Base interactions energy: -458.004 where: short stacking energy: -192.707 Base-Backbone interact. energy: -0.781 local terms energy: -191.588686 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -572.309875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.309875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.639305 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -166.130 Base-Backbone interact. energy: 1.229 local terms energy: -187.981086 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 3.329 (S_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: 253 Temperature: 1.350000 Total energy: -573.752398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.925042 (E_RNA) where: Base-Base interactions energy: -408.037 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.159 local terms energy: -166.729659 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 1.173 (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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -760.183436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.183436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.608306 (E_RNA) where: Base-Base interactions energy: -525.755 where: short stacking energy: -230.707 Base-Backbone interact. energy: -1.101 local terms energy: -233.752138 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -64.161 Dist. restrs. and SS energy: 0.425 (S_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: 254 Temperature: 0.950000 Total energy: -737.484293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.484293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.579702 (E_RNA) where: Base-Base interactions energy: -525.791 where: short stacking energy: -226.892 Base-Backbone interact. energy: -1.827 local terms energy: -209.961624 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -60.850 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: 254 Temperature: 1.000000 Total energy: -741.328738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.328738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.737926 (E_RNA) where: Base-Base interactions energy: -530.127 where: short stacking energy: -229.755 Base-Backbone interact. energy: -2.615 local terms energy: -208.996801 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -59.272 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -737.968508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.968508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.508466 (E_RNA) where: Base-Base interactions energy: -534.830 where: short stacking energy: -210.210 Base-Backbone interact. energy: -2.169 local terms energy: -201.508941 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -57.298 Dist. restrs. and SS energy: 0.540 (S_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: 254 Temperature: 1.100000 Total energy: -685.806139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.806139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.464024 (E_RNA) where: Base-Base interactions energy: -483.264 where: short stacking energy: -203.992 Base-Backbone interact. energy: -0.673 local terms energy: -202.526370 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -683.807927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.807927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.272073 (E_RNA) where: Base-Base interactions energy: -488.200 where: short stacking energy: -195.152 Base-Backbone interact. energy: -0.665 local terms energy: -195.407474 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -48.478 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: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -656.248408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.248408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.699301 (E_RNA) where: Base-Base interactions energy: -455.074 where: short stacking energy: -185.986 Base-Backbone interact. energy: -1.997 local terms energy: -199.628502 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -617.594349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.594349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.097108 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -175.728 Base-Backbone interact. energy: -1.040 local terms energy: -184.379392 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -580.890231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.890231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419687 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.329 local terms energy: -161.950380 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -518.469697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.469697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.815690 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -156.299 Base-Backbone interact. energy: 1.896 local terms energy: -162.918190 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -762.443889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.443889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.896986 (E_RNA) where: Base-Base interactions energy: -537.429 where: short stacking energy: -228.099 Base-Backbone interact. energy: -0.908 local terms energy: -224.559603 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: 0.453 (S_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: 255 Temperature: 0.950000 Total energy: -763.797475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.797475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.370165 (E_RNA) where: Base-Base interactions energy: -538.564 where: short stacking energy: -235.602 Base-Backbone interact. energy: -1.031 local terms energy: -224.775003 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: 0.573 (S_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: 255 Temperature: 1.000000 Total energy: -727.612346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.612346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.742995 (E_RNA) where: Base-Base interactions energy: -510.296 where: short stacking energy: -218.123 Base-Backbone interact. energy: -1.833 local terms energy: -216.614157 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -65.127 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -741.331498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.331498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.705764 (E_RNA) where: Base-Base interactions energy: -537.627 where: short stacking energy: -217.872 Base-Backbone interact. energy: -1.205 local terms energy: -202.873652 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -58.056 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -702.288658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.288658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.158150 (E_RNA) where: Base-Base interactions energy: -488.264 where: short stacking energy: -210.517 Base-Backbone interact. energy: 2.333 local terms energy: -217.226895 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -672.486388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.486388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.622081 (E_RNA) where: Base-Base interactions energy: -475.564 where: short stacking energy: -203.484 Base-Backbone interact. energy: -0.635 local terms energy: -197.422512 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -643.695715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.695715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.961973 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -191.298 Base-Backbone interact. energy: -1.166 local terms energy: -193.354099 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -48.099 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: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -608.850562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.850562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.484059 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -174.842 Base-Backbone interact. energy: -0.475 local terms energy: -179.801101 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -569.510173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.510173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.294279 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -156.030 Base-Backbone interact. energy: -1.427 local terms energy: -160.869784 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -555.391974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807436 (E_RNA) where: Base-Base interactions energy: -401.074 where: short stacking energy: -149.642 Base-Backbone interact. energy: -1.174 local terms energy: -154.559660 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -773.919241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.919241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.972146 (E_RNA) where: Base-Base interactions energy: -545.827 where: short stacking energy: -225.617 Base-Backbone interact. energy: -1.572 local terms energy: -226.572942 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -66.038 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: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -757.203706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.203706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.350307 (E_RNA) where: Base-Base interactions energy: -532.680 where: short stacking energy: -232.271 Base-Backbone interact. energy: 1.233 local terms energy: -225.902900 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -63.781 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: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -740.152327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.152327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.367504 (E_RNA) where: Base-Base interactions energy: -527.486 where: short stacking energy: -216.519 Base-Backbone interact. energy: -1.037 local terms energy: -211.845154 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -60.977 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: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -721.315920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.315920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.591818 (E_RNA) where: Base-Base interactions energy: -520.814 where: short stacking energy: -211.830 Base-Backbone interact. energy: -1.720 local terms energy: -199.058152 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -57.110 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: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -701.564478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.564478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.946545 (E_RNA) where: Base-Base interactions energy: -515.696 where: short stacking energy: -197.259 Base-Backbone interact. energy: 0.455 local terms energy: -186.705290 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -52.793 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -681.144113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.144113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.276331 (E_RNA) where: Base-Base interactions energy: -470.555 where: short stacking energy: -191.002 Base-Backbone interact. energy: 0.505 local terms energy: -211.226978 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -47.679 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: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -650.777357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.777357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.967025 (E_RNA) where: Base-Base interactions energy: -475.080 where: short stacking energy: -193.340 Base-Backbone interact. energy: -0.539 local terms energy: -175.347986 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -44.483 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -642.209520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.209520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.770864 (E_RNA) where: Base-Base interactions energy: -455.466 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.303 local terms energy: -187.001409 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -577.162279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.162279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176634 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.859 local terms energy: -164.639813 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 3.014 (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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -523.607488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.607488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.242046 (E_RNA) where: Base-Base interactions energy: -385.092 where: short stacking energy: -146.378 Base-Backbone interact. energy: -2.698 local terms energy: -138.451968 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -759.432667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.432667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.601500 (E_RNA) where: Base-Base interactions energy: -529.428 where: short stacking energy: -230.561 Base-Backbone interact. energy: -0.239 local terms energy: -229.934561 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -60.585 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: 257 Temperature: 0.950000 Total energy: -735.115676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.115676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.513636 (E_RNA) where: Base-Base interactions energy: -519.805 where: short stacking energy: -217.094 Base-Backbone interact. energy: -0.408 local terms energy: -215.300351 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -60.571 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: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -739.348480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.348480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.690637 (E_RNA) where: Base-Base interactions energy: -526.626 where: short stacking energy: -219.822 Base-Backbone interact. energy: -2.886 local terms energy: -211.178461 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -54.384 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -729.837181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.837181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.140823 (E_RNA) where: Base-Base interactions energy: -511.078 where: short stacking energy: -212.429 Base-Backbone interact. energy: -0.833 local terms energy: -218.229772 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -59.004 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: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -686.739522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.739522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.516421 (E_RNA) where: Base-Base interactions energy: -485.596 where: short stacking energy: -203.127 Base-Backbone interact. energy: -1.244 local terms energy: -200.676174 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -678.919071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.919071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.524161 (E_RNA) where: Base-Base interactions energy: -481.716 where: short stacking energy: -213.667 Base-Backbone interact. energy: -0.319 local terms energy: -197.489530 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -650.478347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.478347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.576314 (E_RNA) where: Base-Base interactions energy: -465.581 where: short stacking energy: -176.605 Base-Backbone interact. energy: -1.356 local terms energy: -186.639102 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -604.116137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.116137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510556 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.340 local terms energy: -190.391828 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -625.737072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.737072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.744201 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -181.030 Base-Backbone interact. energy: -0.252 local terms energy: -193.195765 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 1.007 (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: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -516.604275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.604275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.843216 (E_RNA) where: Base-Base interactions energy: -368.391 where: short stacking energy: -141.668 Base-Backbone interact. energy: 0.388 local terms energy: -152.839718 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 4.239 (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: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -742.144215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.144215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.606432 (E_RNA) where: Base-Base interactions energy: -512.360 where: short stacking energy: -225.112 Base-Backbone interact. energy: -0.883 local terms energy: -229.363910 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -64.079 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -731.945039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.945039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.273746 (E_RNA) where: Base-Base interactions energy: -513.865 where: short stacking energy: -217.563 Base-Backbone interact. energy: -1.321 local terms energy: -217.087152 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -58.220 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: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -750.824148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.824148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.063006 (E_RNA) where: Base-Base interactions energy: -524.043 where: short stacking energy: -225.217 Base-Backbone interact. energy: -0.696 local terms energy: -227.324154 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -64.835 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -726.164287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.164287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.591554 (E_RNA) where: Base-Base interactions energy: -516.951 where: short stacking energy: -218.009 Base-Backbone interact. energy: 3.212 local terms energy: -212.852858 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -57.486 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -687.519068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.519068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.885759 (E_RNA) where: Base-Base interactions energy: -494.422 where: short stacking energy: -186.417 Base-Backbone interact. energy: -0.850 local terms energy: -192.613842 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -47.074 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: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -685.038298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.038298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.982430 (E_RNA) where: Base-Base interactions energy: -497.713 where: short stacking energy: -210.880 Base-Backbone interact. energy: -0.714 local terms energy: -187.555666 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -629.705744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.705744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.492946 (E_RNA) where: Base-Base interactions energy: -450.016 where: short stacking energy: -171.374 Base-Backbone interact. energy: -2.181 local terms energy: -178.296051 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -584.951036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.951036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.511762 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -179.281 Base-Backbone interact. energy: -0.797 local terms energy: -159.575329 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -622.747170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.747170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.775909 (E_RNA) where: Base-Base interactions energy: -446.326 where: short stacking energy: -178.509 Base-Backbone interact. energy: -0.708 local terms energy: -176.742171 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 1.029 (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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -531.886139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.886139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.712648 (E_RNA) where: Base-Base interactions energy: -376.030 where: short stacking energy: -152.731 Base-Backbone interact. energy: 3.995 local terms energy: -167.678158 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 7.827 (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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -763.808653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.808653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.959007 (E_RNA) where: Base-Base interactions energy: -532.910 where: short stacking energy: -227.282 Base-Backbone interact. energy: -1.666 local terms energy: -229.383484 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -60.695 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -751.139533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.139533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.504765 (E_RNA) where: Base-Base interactions energy: -532.564 where: short stacking energy: -218.362 Base-Backbone interact. energy: -1.910 local terms energy: -217.030572 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -55.671 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: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -742.137925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.137925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.669588 (E_RNA) where: Base-Base interactions energy: -512.313 where: short stacking energy: -232.750 Base-Backbone interact. energy: -0.355 local terms energy: -230.001645 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -702.056041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.056041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.332785 (E_RNA) where: Base-Base interactions energy: -486.271 where: short stacking energy: -218.474 Base-Backbone interact. energy: -2.470 local terms energy: -213.591877 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -58.346 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: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -695.618229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.618229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.980382 (E_RNA) where: Base-Base interactions energy: -484.661 where: short stacking energy: -196.756 Base-Backbone interact. energy: -1.523 local terms energy: -209.796351 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -691.149737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.149737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.214390 (E_RNA) where: Base-Base interactions energy: -492.444 where: short stacking energy: -210.094 Base-Backbone interact. energy: -1.833 local terms energy: -197.937542 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: 1.065 (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: 259 Temperature: 1.200000 Total energy: -659.162239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.162239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.351470 (E_RNA) where: Base-Base interactions energy: -464.351 where: short stacking energy: -199.707 Base-Backbone interact. energy: -0.333 local terms energy: -195.667639 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -625.995034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.995034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.212585 (E_RNA) where: Base-Base interactions energy: -446.715 where: short stacking energy: -180.997 Base-Backbone interact. energy: -2.058 local terms energy: -179.439218 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -573.346905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.833418 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -153.506 Base-Backbone interact. energy: 1.923 local terms energy: -175.375602 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -537.839272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.839272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.176558 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -157.899 Base-Backbone interact. energy: 0.687 local terms energy: -152.427751 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -772.603542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.603542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.644870 (E_RNA) where: Base-Base interactions energy: -528.313 where: short stacking energy: -226.704 Base-Backbone interact. energy: -2.573 local terms energy: -241.758650 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -68.306 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -747.037835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.037835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.545885 (E_RNA) where: Base-Base interactions energy: -530.494 where: short stacking energy: -210.632 Base-Backbone interact. energy: -1.810 local terms energy: -215.242449 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -57.541 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -725.864977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.864977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.346339 (E_RNA) where: Base-Base interactions energy: -506.495 where: short stacking energy: -220.664 Base-Backbone interact. energy: -0.217 local terms energy: -219.634900 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -62.328 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -696.941676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.941676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.945971 (E_RNA) where: Base-Base interactions energy: -497.397 where: short stacking energy: -214.702 Base-Backbone interact. energy: -0.569 local terms energy: -198.979791 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -52.250 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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -688.309303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.309303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.552313 (E_RNA) where: Base-Base interactions energy: -490.994 where: short stacking energy: -207.093 Base-Backbone interact. energy: -0.837 local terms energy: -196.721779 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -56.929 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: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -677.628219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.628219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.513646 (E_RNA) where: Base-Base interactions energy: -475.859 where: short stacking energy: -196.933 Base-Backbone interact. energy: 0.267 local terms energy: -202.921251 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -54.487 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -668.012879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.012879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.390719 (E_RNA) where: Base-Base interactions energy: -475.003 where: short stacking energy: -193.115 Base-Backbone interact. energy: -1.155 local terms energy: -193.232587 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -618.055738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.055738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.915452 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -181.785 Base-Backbone interact. energy: -0.128 local terms energy: -192.401935 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -577.937236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.937236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102743 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -176.722 Base-Backbone interact. energy: 0.910 local terms energy: -175.003490 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -553.090211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.090211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.677344 (E_RNA) where: Base-Base interactions energy: -404.014 where: short stacking energy: -166.928 Base-Backbone interact. energy: -1.161 local terms energy: -150.501590 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -778.189357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.189357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.505869 (E_RNA) where: Base-Base interactions energy: -534.056 where: short stacking energy: -241.508 Base-Backbone interact. energy: -1.777 local terms energy: -242.673158 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -71.574 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: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -747.954107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.954107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.244293 (E_RNA) where: Base-Base interactions energy: -530.021 where: short stacking energy: -218.444 Base-Backbone interact. energy: -1.253 local terms energy: -216.970265 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -55.558 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -709.456494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.456494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.312198 (E_RNA) where: Base-Base interactions energy: -510.617 where: short stacking energy: -203.682 Base-Backbone interact. energy: -0.378 local terms energy: -199.317715 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -679.171396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.171396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.277086 (E_RNA) where: Base-Base interactions energy: -474.288 where: short stacking energy: -197.347 Base-Backbone interact. energy: -1.085 local terms energy: -205.903550 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -700.775150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.775150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.443223 (E_RNA) where: Base-Base interactions energy: -486.608 where: short stacking energy: -213.905 Base-Backbone interact. energy: -2.256 local terms energy: -212.579275 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -660.526377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.526377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.854294 (E_RNA) where: Base-Base interactions energy: -463.945 where: short stacking energy: -204.430 Base-Backbone interact. energy: -1.511 local terms energy: -197.398488 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -662.485613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.485613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.531438 (E_RNA) where: Base-Base interactions energy: -448.248 where: short stacking energy: -190.671 Base-Backbone interact. energy: -1.609 local terms energy: -213.674895 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -657.786475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.786475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.293878 (E_RNA) where: Base-Base interactions energy: -466.117 where: short stacking energy: -197.930 Base-Backbone interact. energy: -0.564 local terms energy: -193.613056 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -559.896807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.571894 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.600 local terms energy: -169.720930 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -549.176210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.888059 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -164.015 Base-Backbone interact. energy: 1.578 local terms energy: -176.768038 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 9.712 (S_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: 262 Temperature: 0.900000 Total energy: -763.230721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.230721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.312112 (E_RNA) where: Base-Base interactions energy: -530.833 where: short stacking energy: -228.945 Base-Backbone interact. energy: -1.321 local terms energy: -232.158271 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -62.792 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -742.916226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.916226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.418324 (E_RNA) where: Base-Base interactions energy: -530.851 where: short stacking energy: -229.684 Base-Backbone interact. energy: -1.165 local terms energy: -211.401861 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -716.125146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.125146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.215398 (E_RNA) where: Base-Base interactions energy: -505.149 where: short stacking energy: -218.840 Base-Backbone interact. energy: -0.899 local terms energy: -210.167933 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -54.997 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: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -688.423469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.423469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.834418 (E_RNA) where: Base-Base interactions energy: -494.592 where: short stacking energy: -204.246 Base-Backbone interact. energy: -0.576 local terms energy: -193.666295 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.340 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -698.327693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.327693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.171859 (E_RNA) where: Base-Base interactions energy: -485.000 where: short stacking energy: -200.771 Base-Backbone interact. energy: 0.569 local terms energy: -214.740866 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -669.543285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.543285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.187151 (E_RNA) where: Base-Base interactions energy: -472.421 where: short stacking energy: -199.102 Base-Backbone interact. energy: -0.873 local terms energy: -196.892367 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -668.807574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.807574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.135025 (E_RNA) where: Base-Base interactions energy: -492.744 where: short stacking energy: -207.056 Base-Backbone interact. energy: 0.494 local terms energy: -176.885101 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -58.973 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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -647.604375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.604375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.957708 (E_RNA) where: Base-Base interactions energy: -470.952 where: short stacking energy: -197.568 Base-Backbone interact. energy: -0.264 local terms energy: -176.742334 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -51.723 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: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -594.843193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.843193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.464228 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.487 local terms energy: -178.645919 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -534.312480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.312480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.125091 (E_RNA) where: Base-Base interactions energy: -385.550 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.447 local terms energy: -150.127805 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -747.753445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.753445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.954016 (E_RNA) where: Base-Base interactions energy: -520.279 where: short stacking energy: -224.797 Base-Backbone interact. energy: -0.281 local terms energy: -227.394629 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -68.265 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: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -765.021178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.021178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.271291 (E_RNA) where: Base-Base interactions energy: -536.711 where: short stacking energy: -221.620 Base-Backbone interact. energy: -0.406 local terms energy: -228.153860 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -57.162 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -722.053208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.053208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.508293 (E_RNA) where: Base-Base interactions energy: -519.678 where: short stacking energy: -208.742 Base-Backbone interact. energy: -0.530 local terms energy: -203.300356 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -712.521667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.521667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.716441 (E_RNA) where: Base-Base interactions energy: -505.185 where: short stacking energy: -210.797 Base-Backbone interact. energy: -0.174 local terms energy: -207.357755 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.250 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: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -691.279460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.279460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.417508 (E_RNA) where: Base-Base interactions energy: -483.145 where: short stacking energy: -193.841 Base-Backbone interact. energy: -1.592 local terms energy: -206.681112 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.842 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: 263 Temperature: 1.150000 Total energy: -664.634862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.634862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.849603 (E_RNA) where: Base-Base interactions energy: -482.570 where: short stacking energy: -197.080 Base-Backbone interact. energy: 3.754 local terms energy: -186.033797 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -53.438 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -641.985362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.985362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.340396 (E_RNA) where: Base-Base interactions energy: -456.295 where: short stacking energy: -188.588 Base-Backbone interact. energy: -1.409 local terms energy: -185.637141 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -637.942423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.942423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.473405 (E_RNA) where: Base-Base interactions energy: -457.919 where: short stacking energy: -205.844 Base-Backbone interact. energy: -0.117 local terms energy: -180.437810 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -53.345 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -611.508861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.508861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.129976 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -185.952 Base-Backbone interact. energy: -0.229 local terms energy: -174.851946 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -524.489850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.489850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.531560 (E_RNA) where: Base-Base interactions energy: -371.417 where: short stacking energy: -152.551 Base-Backbone interact. energy: 1.413 local terms energy: -161.527265 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 7.042 (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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -760.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.857793 (E_RNA) where: Base-Base interactions energy: -538.912 where: short stacking energy: -227.819 Base-Backbone interact. energy: -0.791 local terms energy: -221.154369 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -58.237 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: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -759.811436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.811436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.946614 (E_RNA) where: Base-Base interactions energy: -535.704 where: short stacking energy: -224.782 Base-Backbone interact. energy: -0.615 local terms energy: -223.627830 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -67.239 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -731.083367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.083367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.430351 (E_RNA) where: Base-Base interactions energy: -524.697 where: short stacking energy: -208.947 Base-Backbone interact. energy: -3.119 local terms energy: -204.613935 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -58.912 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -697.833901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.833901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.316750 (E_RNA) where: Base-Base interactions energy: -491.168 where: short stacking energy: -206.788 Base-Backbone interact. energy: -1.294 local terms energy: -205.854682 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -678.596708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.596708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.845742 (E_RNA) where: Base-Base interactions energy: -483.235 where: short stacking energy: -197.903 Base-Backbone interact. energy: -1.864 local terms energy: -193.747232 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -47.400 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: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -662.867631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.867631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.473721 (E_RNA) where: Base-Base interactions energy: -476.100 where: short stacking energy: -202.131 Base-Backbone interact. energy: 0.315 local terms energy: -187.688635 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -53.182 Dist. restrs. and SS energy: 0.606 (S_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: 264 Temperature: 1.200000 Total energy: -637.688923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.688923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.656813 (E_RNA) where: Base-Base interactions energy: -455.072 where: short stacking energy: -183.243 Base-Backbone interact. energy: -0.227 local terms energy: -183.358372 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -615.550799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.550799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.041976 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -178.061 Base-Backbone interact. energy: -0.191 local terms energy: -188.190087 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.491 (S_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: -572.345995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.345995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.711493 (E_RNA) where: Base-Base interactions energy: -403.056 where: short stacking energy: -169.264 Base-Backbone interact. energy: 1.562 local terms energy: -174.217925 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 3.365 (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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -605.876252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.596957 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.021 local terms energy: -176.454256 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -45.600 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: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -780.972890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.972890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.275639 (E_RNA) where: Base-Base interactions energy: -548.971 where: short stacking energy: -224.409 Base-Backbone interact. energy: -3.081 local terms energy: -229.224377 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -62.673 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: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -762.467280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.467280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.902252 (E_RNA) where: Base-Base interactions energy: -529.782 where: short stacking energy: -235.156 Base-Backbone interact. energy: -0.799 local terms energy: -232.321742 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -740.320553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.320553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.040732 (E_RNA) where: Base-Base interactions energy: -522.463 where: short stacking energy: -215.267 Base-Backbone interact. energy: -0.629 local terms energy: -217.948326 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.720 (S_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: 265 Temperature: 1.050000 Total energy: -703.863450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.863450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.985367 (E_RNA) where: Base-Base interactions energy: -494.451 where: short stacking energy: -220.053 Base-Backbone interact. energy: 1.115 local terms energy: -211.650001 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -58.057 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -678.384176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.384176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.205093 (E_RNA) where: Base-Base interactions energy: -476.324 where: short stacking energy: -200.947 Base-Backbone interact. energy: 0.458 local terms energy: -203.339247 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -667.824993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.824993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.272621 (E_RNA) where: Base-Base interactions energy: -466.802 where: short stacking energy: -185.129 Base-Backbone interact. energy: -1.260 local terms energy: -200.210962 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.448 (S_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: 265 Temperature: 1.200000 Total energy: -624.021175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.021175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.623690 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -171.259 Base-Backbone interact. energy: -1.860 local terms energy: -196.349634 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -43.038 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: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -607.228732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.228732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.729210 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -179.762 Base-Backbone interact. energy: 1.388 local terms energy: -179.547453 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -608.124379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.124379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806180 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -171.678 Base-Backbone interact. energy: -2.351 local terms energy: -168.798522 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -585.918548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.918548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.412652 (E_RNA) where: Base-Base interactions energy: -409.556 where: short stacking energy: -175.664 Base-Backbone interact. energy: -1.260 local terms energy: -175.597014 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -45.285 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: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -781.908393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.908393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.137551 (E_RNA) where: Base-Base interactions energy: -554.138 where: short stacking energy: -236.158 Base-Backbone interact. energy: 0.362 local terms energy: -228.361041 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -64.431 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: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -738.779431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.779431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.992185 (E_RNA) where: Base-Base interactions energy: -504.280 where: short stacking energy: -212.887 Base-Backbone interact. energy: -1.570 local terms energy: -233.141402 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -63.074 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: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -724.158718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.158718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.912192 (E_RNA) where: Base-Base interactions energy: -530.340 where: short stacking energy: -218.467 Base-Backbone interact. energy: 3.279 local terms energy: -198.851075 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -702.344069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.344069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.632676 (E_RNA) where: Base-Base interactions energy: -497.014 where: short stacking energy: -218.773 Base-Backbone interact. energy: -0.233 local terms energy: -205.385685 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -57.703 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -681.263510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.263510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.514902 (E_RNA) where: Base-Base interactions energy: -482.450 where: short stacking energy: -179.958 Base-Backbone interact. energy: -0.374 local terms energy: -198.690607 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.265 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -673.286452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.286452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.600805 (E_RNA) where: Base-Base interactions energy: -485.040 where: short stacking energy: -196.882 Base-Backbone interact. energy: -0.636 local terms energy: -187.924040 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -44.196 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -644.554549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.554549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.638036 (E_RNA) where: Base-Base interactions energy: -457.662 where: short stacking energy: -194.333 Base-Backbone interact. energy: -0.852 local terms energy: -186.124088 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -48.587 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -622.495052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.495052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.208688 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -168.895 Base-Backbone interact. energy: -1.167 local terms energy: -184.402259 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -578.813390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.813390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176239 (E_RNA) where: Base-Base interactions energy: -407.453 where: short stacking energy: -167.742 Base-Backbone interact. energy: -1.364 local terms energy: -170.359935 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -40.376 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: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -599.668475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.668475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575004 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -168.299 Base-Backbone interact. energy: -2.363 local terms energy: -176.039176 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -771.087664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.087664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.194115 (E_RNA) where: Base-Base interactions energy: -537.204 where: short stacking energy: -222.352 Base-Backbone interact. energy: -0.235 local terms energy: -233.755473 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -65.538 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: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -753.638122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.638122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.838543 (E_RNA) where: Base-Base interactions energy: -533.450 where: short stacking energy: -219.631 Base-Backbone interact. energy: -2.036 local terms energy: -218.353065 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -64.967 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -715.204065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.204065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.599960 (E_RNA) where: Base-Base interactions energy: -501.562 where: short stacking energy: -223.097 Base-Backbone interact. energy: -0.704 local terms energy: -214.334918 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -703.530316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.530316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.044960 (E_RNA) where: Base-Base interactions energy: -511.301 where: short stacking energy: -215.892 Base-Backbone interact. energy: 1.645 local terms energy: -194.389268 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -674.774088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.774088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.895252 (E_RNA) where: Base-Base interactions energy: -474.461 where: short stacking energy: -182.923 Base-Backbone interact. energy: -0.488 local terms energy: -199.946285 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -51.587 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -661.203626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.203626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.592807 (E_RNA) where: Base-Base interactions energy: -459.283 where: short stacking energy: -178.962 Base-Backbone interact. energy: -0.675 local terms energy: -201.635149 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -51.190 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -688.577710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.577710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.656631 (E_RNA) where: Base-Base interactions energy: -496.572 where: short stacking energy: -209.837 Base-Backbone interact. energy: -2.253 local terms energy: -189.831714 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -51.495 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -633.314449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.314449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.792743 (E_RNA) where: Base-Base interactions energy: -459.450 where: short stacking energy: -182.164 Base-Backbone interact. energy: -0.769 local terms energy: -173.574072 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -635.315347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.315347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.630350 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -178.297 Base-Backbone interact. energy: -1.521 local terms energy: -189.070582 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -570.574973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.922850 (E_RNA) where: Base-Base interactions energy: -405.647 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.836 local terms energy: -164.439723 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -38.150 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: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -770.904218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.904218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.101659 (E_RNA) where: Base-Base interactions energy: -537.599 where: short stacking energy: -230.237 Base-Backbone interact. energy: -0.432 local terms energy: -233.070337 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -62.686 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: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -738.996455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.996455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.039479 (E_RNA) where: Base-Base interactions energy: -514.425 where: short stacking energy: -224.925 Base-Backbone interact. energy: -0.595 local terms energy: -224.019382 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -60.621 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: 268 Temperature: 1.000000 Total energy: -751.275313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.275313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.493162 (E_RNA) where: Base-Base interactions energy: -521.428 where: short stacking energy: -222.956 Base-Backbone interact. energy: -0.837 local terms energy: -229.228842 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -61.286 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -700.995842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.995842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.455083 (E_RNA) where: Base-Base interactions energy: -486.643 where: short stacking energy: -208.917 Base-Backbone interact. energy: -2.094 local terms energy: -213.717728 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -679.197829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.197829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.532004 (E_RNA) where: Base-Base interactions energy: -470.734 where: short stacking energy: -195.054 Base-Backbone interact. energy: -1.914 local terms energy: -207.884155 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -645.839788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.839788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.632129 (E_RNA) where: Base-Base interactions energy: -464.463 where: short stacking energy: -191.727 Base-Backbone interact. energy: -0.281 local terms energy: -183.888229 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -672.879028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.879028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.148950 (E_RNA) where: Base-Base interactions energy: -479.655 where: short stacking energy: -189.416 Base-Backbone interact. energy: -0.680 local terms energy: -192.813660 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -53.014 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -619.160748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.160748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.622640 (E_RNA) where: Base-Base interactions energy: -450.823 where: short stacking energy: -186.984 Base-Backbone interact. energy: -1.103 local terms energy: -167.696951 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -598.918112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.918112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.161476 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -165.237 Base-Backbone interact. energy: -1.410 local terms energy: -165.796883 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -602.835869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.835869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.343220 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -178.006 Base-Backbone interact. energy: -0.385 local terms energy: -183.246026 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -781.245389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.245389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.281095 (E_RNA) where: Base-Base interactions energy: -546.592 where: short stacking energy: -231.855 Base-Backbone interact. energy: -1.586 local terms energy: -233.103191 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -62.376 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: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -723.193280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.193280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.619753 (E_RNA) where: Base-Base interactions energy: -512.990 where: short stacking energy: -212.514 Base-Backbone interact. energy: -0.319 local terms energy: -210.310891 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -724.449504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.449504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.678498 (E_RNA) where: Base-Base interactions energy: -517.103 where: short stacking energy: -218.754 Base-Backbone interact. energy: -1.088 local terms energy: -206.487497 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -54.489 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -724.229618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.229618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.429181 (E_RNA) where: Base-Base interactions energy: -521.135 where: short stacking energy: -207.187 Base-Backbone interact. energy: -1.820 local terms energy: -201.474007 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -59.571 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: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -670.266463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.266463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.189106 (E_RNA) where: Base-Base interactions energy: -475.570 where: short stacking energy: -210.465 Base-Backbone interact. energy: -0.492 local terms energy: -200.126875 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 5.923 (S_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: -664.218113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.218113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.390397 (E_RNA) where: Base-Base interactions energy: -469.835 where: short stacking energy: -193.410 Base-Backbone interact. energy: -3.329 local terms energy: -192.226992 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -634.753793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.753793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.045520 (E_RNA) where: Base-Base interactions energy: -443.052 where: short stacking energy: -184.533 Base-Backbone interact. energy: -0.897 local terms energy: -191.096405 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -49.386 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: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -627.972017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.972017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.409995 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -181.752 Base-Backbone interact. energy: -0.081 local terms energy: -192.919867 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -49.037 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: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -561.842755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.842755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.485044 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -167.632 Base-Backbone interact. energy: -1.366 local terms energy: -157.643876 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -37.687 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -560.956744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.956744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.294029 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -160.193 Base-Backbone interact. energy: 0.015 local terms energy: -161.659066 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -37.697 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -774.248548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.248548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.398641 (E_RNA) where: Base-Base interactions energy: -535.369 where: short stacking energy: -228.659 Base-Backbone interact. energy: -0.720 local terms energy: -238.309831 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -66.092 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -728.876832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.876832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.178572 (E_RNA) where: Base-Base interactions energy: -513.592 where: short stacking energy: -222.216 Base-Backbone interact. energy: -1.351 local terms energy: -214.235642 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -62.568 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -706.764844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.764844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.874999 (E_RNA) where: Base-Base interactions energy: -491.427 where: short stacking energy: -196.243 Base-Backbone interact. energy: -1.076 local terms energy: -214.372155 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -52.966 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: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -724.553550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.553550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.030836 (E_RNA) where: Base-Base interactions energy: -524.202 where: short stacking energy: -226.525 Base-Backbone interact. energy: 2.262 local terms energy: -204.090884 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -57.699 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -671.247358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.247358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.556140 (E_RNA) where: Base-Base interactions energy: -495.269 where: short stacking energy: -204.977 Base-Backbone interact. energy: -0.889 local terms energy: -176.399004 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -687.779630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.779630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.383043 (E_RNA) where: Base-Base interactions energy: -482.826 where: short stacking energy: -202.362 Base-Backbone interact. energy: -0.943 local terms energy: -204.613625 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -58.027 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: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -659.074092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.074092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.630171 (E_RNA) where: Base-Base interactions energy: -457.362 where: short stacking energy: -191.379 Base-Backbone interact. energy: 7.557 local terms energy: -210.825449 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -59.230 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -652.970805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.970805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.509228 (E_RNA) where: Base-Base interactions energy: -471.302 where: short stacking energy: -197.497 Base-Backbone interact. energy: -2.603 local terms energy: -180.604624 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -600.614578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.614578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408985 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -177.150 Base-Backbone interact. energy: 0.835 local terms energy: -179.198765 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -607.663918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.663918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.316476 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -190.023 Base-Backbone interact. energy: -0.749 local terms energy: -178.274895 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -779.507670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.507670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.060097 (E_RNA) where: Base-Base interactions energy: -549.672 where: short stacking energy: -236.256 Base-Backbone interact. energy: -1.267 local terms energy: -229.121107 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -743.152648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.152648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.603603 (E_RNA) where: Base-Base interactions energy: -528.916 where: short stacking energy: -235.259 Base-Backbone interact. energy: -1.427 local terms energy: -213.260444 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -60.342 Dist. restrs. and SS energy: 0.451 (S_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: 271 Temperature: 1.000000 Total energy: -715.782902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.782902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.437278 (E_RNA) where: Base-Base interactions energy: -514.464 where: short stacking energy: -213.613 Base-Backbone interact. energy: -0.637 local terms energy: -201.336245 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -694.569823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.569823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.692407 (E_RNA) where: Base-Base interactions energy: -491.909 where: short stacking energy: -192.238 Base-Backbone interact. energy: -2.747 local terms energy: -200.036905 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.601 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: 271 Temperature: 1.100000 Total energy: -706.208289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.208289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.413365 (E_RNA) where: Base-Base interactions energy: -518.553 where: short stacking energy: -213.544 Base-Backbone interact. energy: 1.008 local terms energy: -188.868700 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -54.073 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: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -674.143333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.143333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.098178 (E_RNA) where: Base-Base interactions energy: -471.133 where: short stacking energy: -210.551 Base-Backbone interact. energy: -0.428 local terms energy: -203.537811 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 0.955 (S_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: 271 Temperature: 1.200000 Total energy: -662.953978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.953978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.453550 (E_RNA) where: Base-Base interactions energy: -471.838 where: short stacking energy: -202.873 Base-Backbone interact. energy: 0.633 local terms energy: -192.248305 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -59.604 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: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -648.848652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.848652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.336780 (E_RNA) where: Base-Base interactions energy: -460.753 where: short stacking energy: -207.375 Base-Backbone interact. energy: 1.980 local terms energy: -190.563283 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -626.105818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.105818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.776155 (E_RNA) where: Base-Base interactions energy: -454.177 where: short stacking energy: -203.208 Base-Backbone interact. energy: 1.434 local terms energy: -174.033513 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -579.735697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.587194 (E_RNA) where: Base-Base interactions energy: -392.033 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.173 local terms energy: -188.381721 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -756.481058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.481058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.775871 (E_RNA) where: Base-Base interactions energy: -533.381 where: short stacking energy: -229.613 Base-Backbone interact. energy: -0.600 local terms energy: -222.794468 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -62.126 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: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -749.721002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.721002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.827592 (E_RNA) where: Base-Base interactions energy: -534.613 where: short stacking energy: -232.042 Base-Backbone interact. energy: 0.314 local terms energy: -215.528321 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -67.247 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -710.926228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.926228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.770778 (E_RNA) where: Base-Base interactions energy: -512.494 where: short stacking energy: -210.801 Base-Backbone interact. energy: -0.885 local terms energy: -198.391569 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 0.845 (S_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: 272 Temperature: 1.050000 Total energy: -737.004408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.004408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.499310 (E_RNA) where: Base-Base interactions energy: -526.950 where: short stacking energy: -213.354 Base-Backbone interact. energy: -1.341 local terms energy: -209.208596 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -58.760 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -706.448914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.448914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.895156 (E_RNA) where: Base-Base interactions energy: -504.607 where: short stacking energy: -198.550 Base-Backbone interact. energy: -2.258 local terms energy: -200.030743 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -670.801794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.801794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.417408 (E_RNA) where: Base-Base interactions energy: -482.294 where: short stacking energy: -195.549 Base-Backbone interact. energy: -0.028 local terms energy: -189.095492 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -621.734120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.734120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.849531 (E_RNA) where: Base-Base interactions energy: -448.275 where: short stacking energy: -178.085 Base-Backbone interact. energy: -1.463 local terms energy: -172.111411 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.134 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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -638.937313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.937313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.784455 (E_RNA) where: Base-Base interactions energy: -438.659 where: short stacking energy: -182.861 Base-Backbone interact. energy: 0.361 local terms energy: -201.487109 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -54.131 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -611.013746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.013746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.398831 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.234 local terms energy: -183.897672 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -46.906 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -586.711703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.711703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.946034 (E_RNA) where: Base-Base interactions energy: -409.177 where: short stacking energy: -176.581 Base-Backbone interact. energy: -1.467 local terms energy: -178.302083 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -759.131359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.131359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.452503 (E_RNA) where: Base-Base interactions energy: -531.161 where: short stacking energy: -207.963 Base-Backbone interact. energy: -0.319 local terms energy: -227.972281 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -57.955 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: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -758.395372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.395372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.120097 (E_RNA) where: Base-Base interactions energy: -522.546 where: short stacking energy: -228.913 Base-Backbone interact. energy: -0.386 local terms energy: -236.187524 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -694.749108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.749108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.970645 (E_RNA) where: Base-Base interactions energy: -482.073 where: short stacking energy: -197.606 Base-Backbone interact. energy: -0.193 local terms energy: -212.703766 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -52.779 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -698.064544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.064544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.800605 (E_RNA) where: Base-Base interactions energy: -499.935 where: short stacking energy: -210.550 Base-Backbone interact. energy: 0.432 local terms energy: -199.297517 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -689.670878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.670878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.747990 (E_RNA) where: Base-Base interactions energy: -492.806 where: short stacking energy: -194.767 Base-Backbone interact. energy: -2.153 local terms energy: -194.789422 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -42.944 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: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -656.477083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.477083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.251317 (E_RNA) where: Base-Base interactions energy: -468.974 where: short stacking energy: -180.424 Base-Backbone interact. energy: -0.393 local terms energy: -187.884726 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -614.951049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.951049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.521559 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -178.500 Base-Backbone interact. energy: -2.114 local terms energy: -184.398363 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -629.570338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.570338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.354101 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -174.958 Base-Backbone interact. energy: -0.726 local terms energy: -192.167298 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -629.463764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.463764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.761358 (E_RNA) where: Base-Base interactions energy: -467.925 where: short stacking energy: -173.814 Base-Backbone interact. energy: -1.540 local terms energy: -162.296207 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -608.437903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.437903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098780 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -184.592 Base-Backbone interact. energy: 1.570 local terms energy: -167.264490 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -772.734451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.734451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.784728 (E_RNA) where: Base-Base interactions energy: -542.113 where: short stacking energy: -235.694 Base-Backbone interact. energy: -2.229 local terms energy: -228.442550 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -62.437 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -760.034321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.034321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.337638 (E_RNA) where: Base-Base interactions energy: -533.397 where: short stacking energy: -227.172 Base-Backbone interact. energy: -1.124 local terms energy: -225.817016 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -61.060 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: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -710.482811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.482811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.893084 (E_RNA) where: Base-Base interactions energy: -508.207 where: short stacking energy: -211.519 Base-Backbone interact. energy: 3.413 local terms energy: -206.099582 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -690.934328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.934328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.872893 (E_RNA) where: Base-Base interactions energy: -482.753 where: short stacking energy: -199.994 Base-Backbone interact. energy: -0.683 local terms energy: -208.436668 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -711.328875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.328875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.927747 (E_RNA) where: Base-Base interactions energy: -499.562 where: short stacking energy: -212.911 Base-Backbone interact. energy: -0.438 local terms energy: -211.927832 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -61.070 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -673.003249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.003249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.220277 (E_RNA) where: Base-Base interactions energy: -479.147 where: short stacking energy: -196.033 Base-Backbone interact. energy: -0.532 local terms energy: -193.541334 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -49.163 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -645.848755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.848755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.141560 (E_RNA) where: Base-Base interactions energy: -455.098 where: short stacking energy: -195.148 Base-Backbone interact. energy: -0.418 local terms energy: -190.625395 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -53.901 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -628.001277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.001277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.361343 (E_RNA) where: Base-Base interactions energy: -452.007 where: short stacking energy: -187.351 Base-Backbone interact. energy: -0.757 local terms energy: -175.598171 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -43.966 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -585.904539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.698369 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.965 local terms energy: -183.232586 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.794 (S_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: -604.404467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.404467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.972177 (E_RNA) where: Base-Base interactions energy: -426.610 where: short stacking energy: -184.611 Base-Backbone interact. energy: -0.564 local terms energy: -177.798579 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -780.842668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.842668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.267583 (E_RNA) where: Base-Base interactions energy: -541.996 where: short stacking energy: -235.935 Base-Backbone interact. energy: -2.176 local terms energy: -237.095833 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -64.906 Dist. restrs. and SS energy: 0.425 (S_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: 275 Temperature: 0.950000 Total energy: -724.722434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.722434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.021230 (E_RNA) where: Base-Base interactions energy: -506.853 where: short stacking energy: -210.813 Base-Backbone interact. energy: -1.009 local terms energy: -217.159066 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -52.252 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: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -731.650344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.650344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.870537 (E_RNA) where: Base-Base interactions energy: -512.827 where: short stacking energy: -207.692 Base-Backbone interact. energy: -3.175 local terms energy: -215.868692 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -60.274 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: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -713.123540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.123540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.632479 (E_RNA) where: Base-Base interactions energy: -487.272 where: short stacking energy: -213.058 Base-Backbone interact. energy: -2.208 local terms energy: -224.152880 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -58.745 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: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -673.198757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.198757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.450972 (E_RNA) where: Base-Base interactions energy: -479.454 where: short stacking energy: -186.084 Base-Backbone interact. energy: -0.648 local terms energy: -195.348779 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -670.031386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.031386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.452013 (E_RNA) where: Base-Base interactions energy: -475.463 where: short stacking energy: -196.506 Base-Backbone interact. energy: -1.794 local terms energy: -193.195282 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -51.381 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -642.247994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.247994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.142042 (E_RNA) where: Base-Base interactions energy: -458.187 where: short stacking energy: -183.311 Base-Backbone interact. energy: -1.402 local terms energy: -184.552635 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -624.580677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.580677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.280291 (E_RNA) where: Base-Base interactions energy: -450.837 where: short stacking energy: -186.806 Base-Backbone interact. energy: 1.083 local terms energy: -175.526417 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -620.891235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.891235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.588895 (E_RNA) where: Base-Base interactions energy: -448.760 where: short stacking energy: -175.311 Base-Backbone interact. energy: 1.288 local terms energy: -174.116953 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -585.760143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.760143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478309 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -166.610 Base-Backbone interact. energy: 0.462 local terms energy: -171.118348 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -740.964774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.964774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.335104 (E_RNA) where: Base-Base interactions energy: -512.096 where: short stacking energy: -222.072 Base-Backbone interact. energy: -1.702 local terms energy: -227.536398 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: 0.370 (S_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: 276 Temperature: 0.950000 Total energy: -760.229921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.229921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.744712 (E_RNA) where: Base-Base interactions energy: -530.329 where: short stacking energy: -228.163 Base-Backbone interact. energy: -1.233 local terms energy: -229.182720 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -63.449 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: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -732.916578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.916578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.245805 (E_RNA) where: Base-Base interactions energy: -521.791 where: short stacking energy: -210.337 Base-Backbone interact. energy: -2.005 local terms energy: -209.450611 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -61.857 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: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -728.978144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.978144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.921294 (E_RNA) where: Base-Base interactions energy: -522.377 where: short stacking energy: -222.892 Base-Backbone interact. energy: -2.001 local terms energy: -205.542994 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -701.440753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.440753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.715399 (E_RNA) where: Base-Base interactions energy: -491.488 where: short stacking energy: -203.206 Base-Backbone interact. energy: -1.593 local terms energy: -209.634694 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -684.094773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.094773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.703431 (E_RNA) where: Base-Base interactions energy: -491.660 where: short stacking energy: -210.085 Base-Backbone interact. energy: -2.699 local terms energy: -190.343880 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -637.241848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.241848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.067112 (E_RNA) where: Base-Base interactions energy: -452.016 where: short stacking energy: -185.571 Base-Backbone interact. energy: -0.421 local terms energy: -185.630108 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.825 (S_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: -621.480762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.480762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.913614 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -187.597 Base-Backbone interact. energy: -0.939 local terms energy: -180.865192 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -606.929479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.929479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393567 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -177.850 Base-Backbone interact. energy: 0.385 local terms energy: -182.477334 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -44.236 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -573.296235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.296235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140964 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -146.389 Base-Backbone interact. energy: -2.209 local terms energy: -166.305494 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -752.722026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.722026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.060325 (E_RNA) where: Base-Base interactions energy: -514.424 where: short stacking energy: -236.114 Base-Backbone interact. energy: -0.342 local terms energy: -238.294661 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -67.664 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: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -745.052656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.052656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.474923 (E_RNA) where: Base-Base interactions energy: -521.154 where: short stacking energy: -221.976 Base-Backbone interact. energy: -0.262 local terms energy: -224.059096 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: 0.422 (S_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: -749.355053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.355053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.712145 (E_RNA) where: Base-Base interactions energy: -531.604 where: short stacking energy: -213.892 Base-Backbone interact. energy: -1.117 local terms energy: -216.991036 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -57.184 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: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -718.128529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.128529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.530416 (E_RNA) where: Base-Base interactions energy: -508.374 where: short stacking energy: -216.092 Base-Backbone interact. energy: 2.242 local terms energy: -212.398604 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -56.216 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: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -692.759287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.759287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.246278 (E_RNA) where: Base-Base interactions energy: -486.425 where: short stacking energy: -203.208 Base-Backbone interact. energy: -1.200 local terms energy: -205.621766 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 0.487 (S_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: 277 Temperature: 1.150000 Total energy: -644.798630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.798630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.314402 (E_RNA) where: Base-Base interactions energy: -443.402 where: short stacking energy: -201.493 Base-Backbone interact. energy: 1.357 local terms energy: -203.269290 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -639.223491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.223491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.102741 (E_RNA) where: Base-Base interactions energy: -456.164 where: short stacking energy: -179.300 Base-Backbone interact. energy: 2.836 local terms energy: -186.774797 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -623.065216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.065216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.505754 (E_RNA) where: Base-Base interactions energy: -441.578 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.433 local terms energy: -181.494067 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -585.025287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.025287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451637 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.203 local terms energy: -147.474171 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -41.006 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: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -584.087820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.087820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342595 (E_RNA) where: Base-Base interactions energy: -423.319 where: short stacking energy: -178.235 Base-Backbone interact. energy: -1.116 local terms energy: -160.907581 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -750.953678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.953678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.136024 (E_RNA) where: Base-Base interactions energy: -528.512 where: short stacking energy: -233.729 Base-Backbone interact. energy: -0.409 local terms energy: -222.214965 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -63.215 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: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -751.559850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.559850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.969359 (E_RNA) where: Base-Base interactions energy: -527.671 where: short stacking energy: -230.237 Base-Backbone interact. energy: 0.238 local terms energy: -224.536404 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -741.377612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.377612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.613902 (E_RNA) where: Base-Base interactions energy: -527.924 where: short stacking energy: -222.681 Base-Backbone interact. energy: -1.191 local terms energy: -212.499483 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -63.225 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: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -722.482353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.482353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.000520 (E_RNA) where: Base-Base interactions energy: -519.575 where: short stacking energy: -234.531 Base-Backbone interact. energy: -0.678 local terms energy: -202.747739 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -58.604 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -715.805767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.805767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.265968 (E_RNA) where: Base-Base interactions energy: -517.649 where: short stacking energy: -211.454 Base-Backbone interact. energy: 0.098 local terms energy: -199.715022 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -672.720774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.720774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.066493 (E_RNA) where: Base-Base interactions energy: -474.522 where: short stacking energy: -181.310 Base-Backbone interact. energy: -1.652 local terms energy: -196.892867 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -55.113 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -639.948033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.948033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.585676 (E_RNA) where: Base-Base interactions energy: -465.508 where: short stacking energy: -200.789 Base-Backbone interact. energy: -0.737 local terms energy: -174.341060 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -632.470487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.470487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.459807 (E_RNA) where: Base-Base interactions energy: -448.596 where: short stacking energy: -181.350 Base-Backbone interact. energy: -1.185 local terms energy: -183.679062 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -592.637314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534384 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -177.532 Base-Backbone interact. energy: 0.270 local terms energy: -173.740220 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.897 (S_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: 278 Temperature: 1.350000 Total energy: -582.353525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.353525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.171067 (E_RNA) where: Base-Base interactions energy: -413.228 where: short stacking energy: -165.466 Base-Backbone interact. energy: -1.433 local terms energy: -168.510384 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -745.538366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.538366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.722910 (E_RNA) where: Base-Base interactions energy: -514.940 where: short stacking energy: -214.824 Base-Backbone interact. energy: -0.324 local terms energy: -230.458625 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -63.937 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: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -756.508853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.508853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.247471 (E_RNA) where: Base-Base interactions energy: -534.914 where: short stacking energy: -231.164 Base-Backbone interact. energy: -2.978 local terms energy: -219.355691 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -59.996 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -736.859395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.859395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.929959 (E_RNA) where: Base-Base interactions energy: -522.482 where: short stacking energy: -220.223 Base-Backbone interact. energy: -0.863 local terms energy: -213.585093 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -59.396 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: 279 Temperature: 1.050000 Total energy: -709.020576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.020576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.296023 (E_RNA) where: Base-Base interactions energy: -500.262 where: short stacking energy: -190.974 Base-Backbone interact. energy: -0.644 local terms energy: -208.390613 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -57.219 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: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -691.292690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.292690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.620284 (E_RNA) where: Base-Base interactions energy: -507.173 where: short stacking energy: -202.928 Base-Backbone interact. energy: -0.343 local terms energy: -184.104096 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -55.823 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -677.195874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.195874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.137138 (E_RNA) where: Base-Base interactions energy: -492.775 where: short stacking energy: -196.836 Base-Backbone interact. energy: -1.574 local terms energy: -183.787788 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -663.154015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.154015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.623997 (E_RNA) where: Base-Base interactions energy: -473.108 where: short stacking energy: -189.142 Base-Backbone interact. energy: -2.048 local terms energy: -188.468087 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -602.483136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.483136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.716562 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -167.194 Base-Backbone interact. energy: -1.529 local terms energy: -185.717350 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -38.437 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -619.963072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.963072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.702142 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -178.107 Base-Backbone interact. energy: -0.631 local terms energy: -192.057146 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -577.749180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.749180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.141405 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -180.288 Base-Backbone interact. energy: -1.110 local terms energy: -185.487424 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -776.583641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.583641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.817444 (E_RNA) where: Base-Base interactions energy: -550.508 where: short stacking energy: -236.781 Base-Backbone interact. energy: 0.282 local terms energy: -226.591596 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -64.091 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: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -749.329551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.329551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.134750 (E_RNA) where: Base-Base interactions energy: -518.623 where: short stacking energy: -234.842 Base-Backbone interact. energy: -0.723 local terms energy: -230.788124 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: 0.805 (S_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: 280 Temperature: 1.000000 Total energy: -745.516293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.516293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.755865 (E_RNA) where: Base-Base interactions energy: -518.975 where: short stacking energy: -224.904 Base-Backbone interact. energy: 1.930 local terms energy: -228.710880 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -67.309 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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -704.557066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.557066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.608071 (E_RNA) where: Base-Base interactions energy: -497.665 where: short stacking energy: -209.131 Base-Backbone interact. energy: -2.405 local terms energy: -204.537690 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -57.638 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -698.197509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.197509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.972375 (E_RNA) where: Base-Base interactions energy: -486.735 where: short stacking energy: -211.433 Base-Backbone interact. energy: -1.672 local terms energy: -210.565485 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -675.472729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.472729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.917805 (E_RNA) where: Base-Base interactions energy: -482.585 where: short stacking energy: -195.910 Base-Backbone interact. energy: -0.298 local terms energy: -193.035270 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -56.100 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: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -656.277165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.277165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.587112 (E_RNA) where: Base-Base interactions energy: -455.622 where: short stacking energy: -189.409 Base-Backbone interact. energy: -1.354 local terms energy: -199.611772 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -50.769 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: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -617.472944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.472944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.371419 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -171.984 Base-Backbone interact. energy: 0.769 local terms energy: -180.474282 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.898 (S_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: -623.576741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.576741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.856879 (E_RNA) where: Base-Base interactions energy: -441.357 where: short stacking energy: -165.955 Base-Backbone interact. energy: -1.097 local terms energy: -181.402387 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -48.374 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: 280 Temperature: 1.350000 Total energy: -543.025500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.025500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.738620 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -148.051 Base-Backbone interact. energy: -1.059 local terms energy: -154.253021 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -776.239290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.239290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.698960 (E_RNA) where: Base-Base interactions energy: -541.514 where: short stacking energy: -244.023 Base-Backbone interact. energy: -1.210 local terms energy: -233.975333 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -66.886 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -741.548071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.548071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.554939 (E_RNA) where: Base-Base interactions energy: -518.752 where: short stacking energy: -232.781 Base-Backbone interact. energy: 2.396 local terms energy: -226.198726 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: 1.007 (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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -738.190296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.190296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.638073 (E_RNA) where: Base-Base interactions energy: -505.307 where: short stacking energy: -221.466 Base-Backbone interact. energy: -1.154 local terms energy: -232.177834 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -722.001330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.001330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.662271 (E_RNA) where: Base-Base interactions energy: -509.405 where: short stacking energy: -219.389 Base-Backbone interact. energy: -0.556 local terms energy: -212.701793 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -708.344614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.344614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.750482 (E_RNA) where: Base-Base interactions energy: -491.341 where: short stacking energy: -212.299 Base-Backbone interact. energy: -1.201 local terms energy: -217.208403 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -54.282 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -664.439854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.439854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.776623 (E_RNA) where: Base-Base interactions energy: -468.513 where: short stacking energy: -196.847 Base-Backbone interact. energy: -0.609 local terms energy: -195.654557 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.259 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -670.689632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.689632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.297070 (E_RNA) where: Base-Base interactions energy: -473.163 where: short stacking energy: -195.958 Base-Backbone interact. energy: -1.414 local terms energy: -196.719863 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: 0.607 (S_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: -635.546764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.546764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.983213 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -174.131 Base-Backbone interact. energy: -0.219 local terms energy: -192.653964 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -46.311 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: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -585.421123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.421123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867387 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.214 local terms energy: -160.515241 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.446 (S_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: 281 Temperature: 1.350000 Total energy: -566.360022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.800198 (E_RNA) where: Base-Base interactions energy: -397.182 where: short stacking energy: -159.824 Base-Backbone interact. energy: 0.206 local terms energy: -170.824450 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -760.871291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.871291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.441387 (E_RNA) where: Base-Base interactions energy: -535.618 where: short stacking energy: -238.434 Base-Backbone interact. energy: -0.754 local terms energy: -225.068736 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -744.842431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.842431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.767114 (E_RNA) where: Base-Base interactions energy: -532.643 where: short stacking energy: -226.676 Base-Backbone interact. energy: -0.388 local terms energy: -212.735728 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -66.509 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -717.441768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.441768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.765243 (E_RNA) where: Base-Base interactions energy: -510.832 where: short stacking energy: -222.482 Base-Backbone interact. energy: -0.199 local terms energy: -206.734417 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: 0.323 (S_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: 282 Temperature: 1.050000 Total energy: -714.148311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.148311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.397925 (E_RNA) where: Base-Base interactions energy: -504.775 where: short stacking energy: -221.949 Base-Backbone interact. energy: -1.820 local terms energy: -207.802369 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -58.188 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: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -697.260807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.260807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.400676 (E_RNA) where: Base-Base interactions energy: -504.766 where: short stacking energy: -211.598 Base-Backbone interact. energy: -0.654 local terms energy: -191.980935 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -61.690 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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -686.233057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.233057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.176379 (E_RNA) where: Base-Base interactions energy: -497.144 where: short stacking energy: -205.336 Base-Backbone interact. energy: -1.004 local terms energy: -189.028489 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -687.576434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.576434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.968921 (E_RNA) where: Base-Base interactions energy: -484.008 where: short stacking energy: -210.629 Base-Backbone interact. energy: -2.436 local terms energy: -201.525413 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -58.559 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: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -617.976390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.976390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.761634 (E_RNA) where: Base-Base interactions energy: -434.283 where: short stacking energy: -187.052 Base-Backbone interact. energy: -1.005 local terms energy: -183.473829 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -618.305159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.305159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.127122 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.496 local terms energy: -190.261660 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -550.700975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.700975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.146345 (E_RNA) where: Base-Base interactions energy: -393.974 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.560 local terms energy: -157.611900 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -760.378396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.378396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.865810 (E_RNA) where: Base-Base interactions energy: -527.234 where: short stacking energy: -232.086 Base-Backbone interact. energy: 1.531 local terms energy: -235.162460 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -63.396 Dist. restrs. and SS energy: 0.487 (S_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: 283 Temperature: 0.950000 Total energy: -766.987640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.987640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.080756 (E_RNA) where: Base-Base interactions energy: -533.090 where: short stacking energy: -225.073 Base-Backbone interact. energy: -0.112 local terms energy: -233.878194 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -67.033 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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -731.221030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.221030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.254481 (E_RNA) where: Base-Base interactions energy: -503.689 where: short stacking energy: -210.748 Base-Backbone interact. energy: -1.539 local terms energy: -227.026723 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -61.013 Dist. restrs. and SS energy: 1.033 (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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -715.495223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.495223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.211047 (E_RNA) where: Base-Base interactions energy: -518.782 where: short stacking energy: -202.441 Base-Backbone interact. energy: 1.677 local terms energy: -200.106768 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -56.121 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -684.475948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.475948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.657899 (E_RNA) where: Base-Base interactions energy: -473.325 where: short stacking energy: -201.093 Base-Backbone interact. energy: -1.020 local terms energy: -210.312936 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -55.202 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -698.920519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.920519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.291650 (E_RNA) where: Base-Base interactions energy: -491.137 where: short stacking energy: -205.218 Base-Backbone interact. energy: -1.356 local terms energy: -207.799123 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -62.403 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -636.625147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.625147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.805484 (E_RNA) where: Base-Base interactions energy: -440.593 where: short stacking energy: -177.138 Base-Backbone interact. energy: -1.778 local terms energy: -194.433720 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -44.875 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: 283 Temperature: 1.250000 Total energy: -611.061807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.061807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.166119 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.128 local terms energy: -188.620846 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -596.917272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131629 (E_RNA) where: Base-Base interactions energy: -426.259 where: short stacking energy: -168.183 Base-Backbone interact. energy: -1.352 local terms energy: -169.521001 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -35.465 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -580.276335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.276335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.153809 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -156.321 Base-Backbone interact. energy: -1.265 local terms energy: -173.038421 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -766.617044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.617044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.909118 (E_RNA) where: Base-Base interactions energy: -531.283 where: short stacking energy: -222.389 Base-Backbone interact. energy: -2.453 local terms energy: -233.172623 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -63.084 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: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -763.627735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.627735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.764219 (E_RNA) where: Base-Base interactions energy: -544.686 where: short stacking energy: -250.438 Base-Backbone interact. energy: -2.454 local terms energy: -216.624968 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -68.302 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -719.533750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.533750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.200436 (E_RNA) where: Base-Base interactions energy: -511.211 where: short stacking energy: -220.359 Base-Backbone interact. energy: -1.794 local terms energy: -207.194734 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -59.392 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -718.202681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.202681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.114572 (E_RNA) where: Base-Base interactions energy: -497.905 where: short stacking energy: -219.408 Base-Backbone interact. energy: -1.274 local terms energy: -219.935261 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -65.523 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -682.200863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.200863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.421509 (E_RNA) where: Base-Base interactions energy: -478.787 where: short stacking energy: -203.189 Base-Backbone interact. energy: -2.801 local terms energy: -200.833279 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -58.880 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: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -675.381142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.381142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.623396 (E_RNA) where: Base-Base interactions energy: -476.962 where: short stacking energy: -197.944 Base-Backbone interact. energy: -0.571 local terms energy: -198.090508 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -602.250942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.250942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.025912 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.699 local terms energy: -179.712040 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. 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: -640.146974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.146974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.458981 (E_RNA) where: Base-Base interactions energy: -448.392 where: short stacking energy: -193.206 Base-Backbone interact. energy: -1.068 local terms energy: -190.998533 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -47.967 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -632.044723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.044723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.168703 (E_RNA) where: Base-Base interactions energy: -455.464 where: short stacking energy: -190.188 Base-Backbone interact. energy: -1.601 local terms energy: -176.103589 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 1.124 (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: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -598.739492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.739492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.200480 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -162.187 Base-Backbone interact. energy: 1.295 local terms energy: -175.995193 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -775.126480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.126480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.370242 (E_RNA) where: Base-Base interactions energy: -538.586 where: short stacking energy: -226.292 Base-Backbone interact. energy: 0.191 local terms energy: -236.974846 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -53.463 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: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -763.895504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.895504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.957002 (E_RNA) where: Base-Base interactions energy: -543.155 where: short stacking energy: -225.898 Base-Backbone interact. energy: -1.092 local terms energy: -219.709851 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -60.668 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: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -739.189657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.189657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.702590 (E_RNA) where: Base-Base interactions energy: -515.627 where: short stacking energy: -210.919 Base-Backbone interact. energy: -1.923 local terms energy: -223.152478 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -703.763370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.763370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.897051 (E_RNA) where: Base-Base interactions energy: -505.453 where: short stacking energy: -214.708 Base-Backbone interact. energy: -0.285 local terms energy: -198.159195 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -58.847 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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -693.831818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.831818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.094794 (E_RNA) where: Base-Base interactions energy: -491.344 where: short stacking energy: -215.589 Base-Backbone interact. energy: -0.512 local terms energy: -202.238163 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -59.046 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: 285 Temperature: 1.150000 Total energy: -692.793204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.793204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.308908 (E_RNA) where: Base-Base interactions energy: -501.847 where: short stacking energy: -212.347 Base-Backbone interact. energy: 2.352 local terms energy: -193.813852 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -623.007024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.007024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.065586 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -190.596 Base-Backbone interact. energy: -0.964 local terms energy: -195.049857 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -634.220429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.220429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.667165 (E_RNA) where: Base-Base interactions energy: -458.607 where: short stacking energy: -179.026 Base-Backbone interact. energy: -2.375 local terms energy: -173.684891 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -620.989000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.989000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.282973 (E_RNA) where: Base-Base interactions energy: -453.833 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.421 local terms energy: -167.029656 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -44.203 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: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -546.566072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.566072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808706 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.932 local terms energy: -147.088897 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -27.834 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: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -778.162167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.162167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.525824 (E_RNA) where: Base-Base interactions energy: -543.451 where: short stacking energy: -231.482 Base-Backbone interact. energy: -0.975 local terms energy: -234.100417 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -66.842 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -757.719913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.719913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.107342 (E_RNA) where: Base-Base interactions energy: -531.621 where: short stacking energy: -208.601 Base-Backbone interact. energy: -1.148 local terms energy: -225.338262 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -732.261165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.261165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.667598 (E_RNA) where: Base-Base interactions energy: -520.767 where: short stacking energy: -202.012 Base-Backbone interact. energy: -1.197 local terms energy: -210.704072 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -55.241 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -703.743054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.743054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.385406 (E_RNA) where: Base-Base interactions energy: -484.268 where: short stacking energy: -216.221 Base-Backbone interact. energy: -0.990 local terms energy: -219.127323 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -706.707006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.707006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.959863 (E_RNA) where: Base-Base interactions energy: -515.645 where: short stacking energy: -201.161 Base-Backbone interact. energy: -2.397 local terms energy: -188.917652 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -51.612 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -665.463842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.463842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.638972 (E_RNA) where: Base-Base interactions energy: -471.708 where: short stacking energy: -203.010 Base-Backbone interact. energy: 0.887 local terms energy: -194.817709 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -52.411 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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -610.752385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.752385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.789340 (E_RNA) where: Base-Base interactions energy: -431.541 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.090 local terms energy: -180.158275 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 1.037 (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: 286 Temperature: 1.250000 Total energy: -638.548235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.548235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.246423 (E_RNA) where: Base-Base interactions energy: -452.689 where: short stacking energy: -192.858 Base-Backbone interact. energy: 0.096 local terms energy: -186.653741 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -567.844452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.844452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545741 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.838 local terms energy: -170.379026 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -583.003458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494953 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.849 local terms energy: -189.834787 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 0.491 (S_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: 287 Temperature: 0.900000 Total energy: -772.047521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.047521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.601546 (E_RNA) where: Base-Base interactions energy: -536.359 where: short stacking energy: -247.675 Base-Backbone interact. energy: -1.001 local terms energy: -235.242375 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -70.018 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -743.117149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.117149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.117149 (E_RNA) where: Base-Base interactions energy: -535.267 where: short stacking energy: -224.079 Base-Backbone interact. energy: -0.819 local terms energy: -207.031866 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -726.856375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.856375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.885034 (E_RNA) where: Base-Base interactions energy: -512.564 where: short stacking energy: -212.237 Base-Backbone interact. energy: -2.588 local terms energy: -212.733598 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 1.029 (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: 287 Temperature: 1.050000 Total energy: -720.861396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.861396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.586285 (E_RNA) where: Base-Base interactions energy: -502.912 where: short stacking energy: -196.812 Base-Backbone interact. energy: -0.468 local terms energy: -218.206334 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -58.741 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -690.914673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.914673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.498957 (E_RNA) where: Base-Base interactions energy: -479.010 where: short stacking energy: -208.017 Base-Backbone interact. energy: -1.556 local terms energy: -210.933034 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -664.512230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.512230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.839205 (E_RNA) where: Base-Base interactions energy: -468.090 where: short stacking energy: -188.070 Base-Backbone interact. energy: 2.074 local terms energy: -198.823420 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -47.365 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -621.051929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.874356 (E_RNA) where: Base-Base interactions energy: -446.432 where: short stacking energy: -181.786 Base-Backbone interact. energy: -0.881 local terms energy: -175.561356 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -578.887319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.887319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005797 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.546 local terms energy: -179.954316 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -590.572963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144568 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -164.985 Base-Backbone interact. energy: 0.781 local terms energy: -168.663931 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -41.002 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -565.977386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.977386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886660 (E_RNA) where: Base-Base interactions energy: -402.644 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.769 local terms energy: -163.473887 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -759.467586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.467586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.692930 (E_RNA) where: Base-Base interactions energy: -524.202 where: short stacking energy: -219.434 Base-Backbone interact. energy: -1.264 local terms energy: -234.227429 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -65.029 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: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -739.412589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.412589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.706281 (E_RNA) where: Base-Base interactions energy: -513.046 where: short stacking energy: -222.911 Base-Backbone interact. energy: -1.072 local terms energy: -225.589230 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -61.737 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -759.688259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.688259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.080627 (E_RNA) where: Base-Base interactions energy: -528.577 where: short stacking energy: -227.573 Base-Backbone interact. energy: -1.723 local terms energy: -229.780678 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -59.573 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -711.821858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.821858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.087205 (E_RNA) where: Base-Base interactions energy: -499.393 where: short stacking energy: -205.651 Base-Backbone interact. energy: -2.465 local terms energy: -210.229247 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -54.360 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: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -686.507726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.507726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.869610 (E_RNA) where: Base-Base interactions energy: -484.774 where: short stacking energy: -212.909 Base-Backbone interact. energy: -0.388 local terms energy: -201.707773 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -674.536344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.536344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.514445 (E_RNA) where: Base-Base interactions energy: -479.918 where: short stacking energy: -207.577 Base-Backbone interact. energy: -0.926 local terms energy: -196.670971 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -58.957 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -623.857720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.857720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.357628 (E_RNA) where: Base-Base interactions energy: -444.131 where: short stacking energy: -183.439 Base-Backbone interact. energy: -0.149 local terms energy: -180.078460 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -42.786 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -611.960133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.960133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.490693 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.235 local terms energy: -181.036910 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -595.748697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.139470 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.528 local terms energy: -186.299354 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -591.839188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.232285 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -183.949 Base-Backbone interact. energy: -2.308 local terms energy: -156.167869 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -47.485 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: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -737.521131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.521131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.769328 (E_RNA) where: Base-Base interactions energy: -515.944 where: short stacking energy: -222.314 Base-Backbone interact. energy: -1.243 local terms energy: -220.582517 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -64.047 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: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -736.420772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.420772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.751025 (E_RNA) where: Base-Base interactions energy: -513.086 where: short stacking energy: -212.247 Base-Backbone interact. energy: -2.538 local terms energy: -221.127586 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -57.225 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: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -733.226329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.226329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.656884 (E_RNA) where: Base-Base interactions energy: -527.423 where: short stacking energy: -199.574 Base-Backbone interact. energy: -0.997 local terms energy: -205.237239 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.431 (S_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: 289 Temperature: 1.050000 Total energy: -710.218871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.218871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.606384 (E_RNA) where: Base-Base interactions energy: -497.673 where: short stacking energy: -214.134 Base-Backbone interact. energy: 2.580 local terms energy: -216.512983 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -65.628 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -691.694595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.694595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.922870 (E_RNA) where: Base-Base interactions energy: -493.631 where: short stacking energy: -216.393 Base-Backbone interact. energy: -0.304 local terms energy: -197.988198 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -55.979 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: 289 Temperature: 1.150000 Total energy: -644.798516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.798516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.702262 (E_RNA) where: Base-Base interactions energy: -452.746 where: short stacking energy: -182.999 Base-Backbone interact. energy: -0.228 local terms energy: -192.728177 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -645.204819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.204819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.126377 (E_RNA) where: Base-Base interactions energy: -465.557 where: short stacking energy: -210.888 Base-Backbone interact. energy: 1.246 local terms energy: -181.814860 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -626.827274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.827274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.295402 (E_RNA) where: Base-Base interactions energy: -440.356 where: short stacking energy: -185.356 Base-Backbone interact. energy: -1.007 local terms energy: -185.932288 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -50.696 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: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -580.756527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.756527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.147205 (E_RNA) where: Base-Base interactions energy: -420.884 where: short stacking energy: -182.387 Base-Backbone interact. energy: -0.526 local terms energy: -159.737455 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -45.986 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: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -588.496886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.496886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235471 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.923 local terms energy: -178.874871 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.739 (S_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: 290 Temperature: 0.900000 Total energy: -764.453079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.453079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.359114 (E_RNA) where: Base-Base interactions energy: -521.608 where: short stacking energy: -234.907 Base-Backbone interact. energy: -0.834 local terms energy: -242.917203 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -67.221 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -742.025091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.025091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.289991 (E_RNA) where: Base-Base interactions energy: -516.740 where: short stacking energy: -213.311 Base-Backbone interact. energy: -2.663 local terms energy: -222.886843 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -58.650 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -733.908505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.908505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.707149 (E_RNA) where: Base-Base interactions energy: -517.411 where: short stacking energy: -229.728 Base-Backbone interact. energy: -1.234 local terms energy: -217.062733 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -728.375144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.375144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.299827 (E_RNA) where: Base-Base interactions energy: -521.078 where: short stacking energy: -219.066 Base-Backbone interact. energy: -0.305 local terms energy: -210.916554 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -696.735630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.735630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.913703 (E_RNA) where: Base-Base interactions energy: -494.645 where: short stacking energy: -209.754 Base-Backbone interact. energy: 6.568 local terms energy: -208.836669 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -52.965 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: 290 Temperature: 1.150000 Total energy: -641.696821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.696821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.009202 (E_RNA) where: Base-Base interactions energy: -457.889 where: short stacking energy: -197.048 Base-Backbone interact. energy: -1.020 local terms energy: -183.100732 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -648.759958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.759958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.402056 (E_RNA) where: Base-Base interactions energy: -458.658 where: short stacking energy: -180.596 Base-Backbone interact. energy: -1.072 local terms energy: -189.672002 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -46.466 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: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -610.016668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.016668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.032621 (E_RNA) where: Base-Base interactions energy: -443.608 where: short stacking energy: -174.496 Base-Backbone interact. energy: 3.629 local terms energy: -171.054275 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -603.478612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.478612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.009592 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -166.231 Base-Backbone interact. energy: 2.124 local terms energy: -164.847351 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -567.860465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.860465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.205174 (E_RNA) where: Base-Base interactions energy: -407.492 where: short stacking energy: -155.954 Base-Backbone interact. energy: 1.257 local terms energy: -161.970358 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -35.793 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -752.292290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.292290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.504307 (E_RNA) where: Base-Base interactions energy: -529.146 where: short stacking energy: -219.301 Base-Backbone interact. energy: -1.396 local terms energy: -221.962347 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -63.329 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: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -735.985933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.985933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.106020 (E_RNA) where: Base-Base interactions energy: -525.238 where: short stacking energy: -228.728 Base-Backbone interact. energy: -1.587 local terms energy: -211.281180 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -60.337 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -742.616438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.616438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.824290 (E_RNA) where: Base-Base interactions energy: -527.457 where: short stacking energy: -216.539 Base-Backbone interact. energy: -0.538 local terms energy: -214.828970 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -59.995 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: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -742.158913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.158913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.903042 (E_RNA) where: Base-Base interactions energy: -532.271 where: short stacking energy: -214.716 Base-Backbone interact. energy: -1.121 local terms energy: -212.511306 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -686.562411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.562411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.138653 (E_RNA) where: Base-Base interactions energy: -479.130 where: short stacking energy: -183.961 Base-Backbone interact. energy: -1.193 local terms energy: -206.815765 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -55.102 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -665.564723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.564723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.845319 (E_RNA) where: Base-Base interactions energy: -484.282 where: short stacking energy: -189.757 Base-Backbone interact. energy: -0.285 local terms energy: -181.278501 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.220 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -618.592004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.592004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.159236 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -175.395 Base-Backbone interact. energy: 1.242 local terms energy: -179.952810 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -41.176 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: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -628.051361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.051361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.992865 (E_RNA) where: Base-Base interactions energy: -454.919 where: short stacking energy: -194.488 Base-Backbone interact. energy: 0.698 local terms energy: -174.771707 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -618.172743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.172743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.414315 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -172.925 Base-Backbone interact. energy: -0.484 local terms energy: -187.485578 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -542.516286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.516286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.855914 (E_RNA) where: Base-Base interactions energy: -365.676 where: short stacking energy: -154.234 Base-Backbone interact. energy: 0.104 local terms energy: -182.283678 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 5.340 (S_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: 292 Temperature: 0.900000 Total energy: -753.385187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.385187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.986978 (E_RNA) where: Base-Base interactions energy: -526.939 where: short stacking energy: -237.681 Base-Backbone interact. energy: -0.990 local terms energy: -227.057175 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -756.984472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.984472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.355469 (E_RNA) where: Base-Base interactions energy: -542.082 where: short stacking energy: -231.489 Base-Backbone interact. energy: -1.652 local terms energy: -213.621410 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: 0.371 (S_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: 292 Temperature: 1.000000 Total energy: -725.347796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.347796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.389339 (E_RNA) where: Base-Base interactions energy: -510.080 where: short stacking energy: -200.574 Base-Backbone interact. energy: -1.103 local terms energy: -216.206149 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -727.046329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.046329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.811592 (E_RNA) where: Base-Base interactions energy: -512.962 where: short stacking energy: -210.454 Base-Backbone interact. energy: -0.617 local terms energy: -216.232507 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -56.513 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -694.728739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.728739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.439283 (E_RNA) where: Base-Base interactions energy: -488.210 where: short stacking energy: -210.718 Base-Backbone interact. energy: -1.147 local terms energy: -206.082260 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -682.088977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.088977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.385815 (E_RNA) where: Base-Base interactions energy: -483.988 where: short stacking energy: -210.994 Base-Backbone interact. energy: -0.361 local terms energy: -198.036940 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -56.344 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -649.184146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.184146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.416951 (E_RNA) where: Base-Base interactions energy: -455.082 where: short stacking energy: -185.980 Base-Backbone interact. energy: -1.518 local terms energy: -194.816857 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -605.025381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.025381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288504 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.766 local terms energy: -178.648353 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -37.455 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: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -641.154639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.154639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.841675 (E_RNA) where: Base-Base interactions energy: -447.258 where: short stacking energy: -188.871 Base-Backbone interact. energy: -1.295 local terms energy: -193.288844 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.494 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: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -560.123822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.123822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.194438 (E_RNA) where: Base-Base interactions energy: -395.509 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.560 local terms energy: -165.125406 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 1.071 (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: 293 Temperature: 0.900000 Total energy: -751.053377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.053377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.383174 (E_RNA) where: Base-Base interactions energy: -523.898 where: short stacking energy: -234.914 Base-Backbone interact. energy: -2.272 local terms energy: -226.213489 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: 1.330 (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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -736.588365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.588365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.676281 (E_RNA) where: Base-Base interactions energy: -525.225 where: short stacking energy: -207.660 Base-Backbone interact. energy: -1.417 local terms energy: -211.033857 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -720.047988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.047988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.688657 (E_RNA) where: Base-Base interactions energy: -510.208 where: short stacking energy: -217.954 Base-Backbone interact. energy: -1.585 local terms energy: -208.895366 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -722.862248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.862248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.653044 (E_RNA) where: Base-Base interactions energy: -496.630 where: short stacking energy: -217.566 Base-Backbone interact. energy: -1.881 local terms energy: -225.141867 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -695.513640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.513640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.652822 (E_RNA) where: Base-Base interactions energy: -492.265 where: short stacking energy: -196.805 Base-Backbone interact. energy: -2.396 local terms energy: -201.991961 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -659.831458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.831458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.303354 (E_RNA) where: Base-Base interactions energy: -466.653 where: short stacking energy: -197.952 Base-Backbone interact. energy: -1.382 local terms energy: -192.268883 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -56.482 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -677.438383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.438383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.868553 (E_RNA) where: Base-Base interactions energy: -479.146 where: short stacking energy: -201.873 Base-Backbone interact. energy: -0.219 local terms energy: -198.503512 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -58.435 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -664.266506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.266506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.346697 (E_RNA) where: Base-Base interactions energy: -477.214 where: short stacking energy: -183.701 Base-Backbone interact. energy: -1.930 local terms energy: -185.202009 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.552 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -591.972588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595061 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.832 local terms energy: -175.384211 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -520.197568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.197568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.968764 (E_RNA) where: Base-Base interactions energy: -364.184 where: short stacking energy: -159.957 Base-Backbone interact. energy: 0.469 local terms energy: -162.253456 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 5.771 (S_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: 294 Temperature: 0.900000 Total energy: -756.403430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.403430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.701186 (E_RNA) where: Base-Base interactions energy: -537.487 where: short stacking energy: -228.771 Base-Backbone interact. energy: -2.416 local terms energy: -216.798992 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -64.093 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -746.335422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.335422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.342602 (E_RNA) where: Base-Base interactions energy: -519.220 where: short stacking energy: -229.136 Base-Backbone interact. energy: -0.467 local terms energy: -228.655092 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -713.696268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.696268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.048633 (E_RNA) where: Base-Base interactions energy: -511.530 where: short stacking energy: -208.207 Base-Backbone interact. energy: -2.993 local terms energy: -199.525892 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -50.795 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: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -715.864289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.864289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.289229 (E_RNA) where: Base-Base interactions energy: -491.888 where: short stacking energy: -210.214 Base-Backbone interact. energy: -1.981 local terms energy: -222.420650 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -682.945727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.945727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.566472 (E_RNA) where: Base-Base interactions energy: -489.958 where: short stacking energy: -194.652 Base-Backbone interact. energy: -1.190 local terms energy: -192.418538 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -665.123583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.123583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.668188 (E_RNA) where: Base-Base interactions energy: -469.297 where: short stacking energy: -197.008 Base-Backbone interact. energy: -0.869 local terms energy: -195.501873 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.545 (S_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: 294 Temperature: 1.200000 Total energy: -677.964393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.964393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.832724 (E_RNA) where: Base-Base interactions energy: -466.500 where: short stacking energy: -185.499 Base-Backbone interact. energy: 0.901 local terms energy: -213.233898 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -662.459883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.459883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.704638 (E_RNA) where: Base-Base interactions energy: -470.726 where: short stacking energy: -187.825 Base-Backbone interact. energy: -1.857 local terms energy: -190.121690 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -52.224 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: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -563.229515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.245432 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -175.856 Base-Backbone interact. energy: -0.370 local terms energy: -159.621039 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 3.016 (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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -568.073043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851253 (E_RNA) where: Base-Base interactions energy: -402.899 where: short stacking energy: -161.627 Base-Backbone interact. energy: 1.159 local terms energy: -167.111250 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -774.208331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.208331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.501593 (E_RNA) where: Base-Base interactions energy: -544.548 where: short stacking energy: -244.057 Base-Backbone interact. energy: -0.692 local terms energy: -229.261625 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -70.369 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: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -746.452186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.452186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.443106 (E_RNA) where: Base-Base interactions energy: -528.706 where: short stacking energy: -232.515 Base-Backbone interact. energy: -2.444 local terms energy: -216.293131 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 0.991 (S_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: 295 Temperature: 1.000000 Total energy: -721.724263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.724263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.118643 (E_RNA) where: Base-Base interactions energy: -516.749 where: short stacking energy: -225.102 Base-Backbone interact. energy: -0.583 local terms energy: -204.787341 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -56.184 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -720.749103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.749103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.054060 (E_RNA) where: Base-Base interactions energy: -510.532 where: short stacking energy: -221.823 Base-Backbone interact. energy: 1.776 local terms energy: -212.297923 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -63.396 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -664.554177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.554177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.454568 (E_RNA) where: Base-Base interactions energy: -469.576 where: short stacking energy: -187.799 Base-Backbone interact. energy: -1.311 local terms energy: -196.567058 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -679.589126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.589126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.069241 (E_RNA) where: Base-Base interactions energy: -470.618 where: short stacking energy: -196.503 Base-Backbone interact. energy: -1.080 local terms energy: -208.371146 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -54.046 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -645.023150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.023150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.543412 (E_RNA) where: Base-Base interactions energy: -437.831 where: short stacking energy: -199.795 Base-Backbone interact. energy: -0.585 local terms energy: -207.127346 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -53.958 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -641.797578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.797578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.128422 (E_RNA) where: Base-Base interactions energy: -448.177 where: short stacking energy: -181.435 Base-Backbone interact. energy: -2.124 local terms energy: -191.827970 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -45.370 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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -572.084362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.084362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179757 (E_RNA) where: Base-Base interactions energy: -398.075 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.472 local terms energy: -177.632933 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 4.095 (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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -555.174695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.174695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.543367 (E_RNA) where: Base-Base interactions energy: -395.383 where: short stacking energy: -165.286 Base-Backbone interact. energy: 0.078 local terms energy: -166.239013 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 6.369 (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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -778.535263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.535263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.800950 (E_RNA) where: Base-Base interactions energy: -543.165 where: short stacking energy: -239.520 Base-Backbone interact. energy: -2.217 local terms energy: -233.418993 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -65.768 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: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -748.122246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.122246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.958445 (E_RNA) where: Base-Base interactions energy: -515.103 where: short stacking energy: -225.495 Base-Backbone interact. energy: -0.263 local terms energy: -233.593354 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -721.701934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.701934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.387853 (E_RNA) where: Base-Base interactions energy: -497.637 where: short stacking energy: -212.325 Base-Backbone interact. energy: -1.481 local terms energy: -223.269482 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -702.457793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.457793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.584302 (E_RNA) where: Base-Base interactions energy: -485.952 where: short stacking energy: -211.410 Base-Backbone interact. energy: -0.568 local terms energy: -216.063435 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -60.304 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -706.884572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.884572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.257527 (E_RNA) where: Base-Base interactions energy: -498.676 where: short stacking energy: -218.290 Base-Backbone interact. energy: -1.015 local terms energy: -207.566791 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -61.717 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -674.690330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.690330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.001471 (E_RNA) where: Base-Base interactions energy: -476.734 where: short stacking energy: -186.299 Base-Backbone interact. energy: -0.484 local terms energy: -197.783178 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -53.851 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -657.768087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.768087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.287124 (E_RNA) where: Base-Base interactions energy: -486.570 where: short stacking energy: -177.455 Base-Backbone interact. energy: -1.472 local terms energy: -170.245677 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.519 (S_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: 296 Temperature: 1.250000 Total energy: -616.928995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.928995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.718821 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -195.166 Base-Backbone interact. energy: -1.051 local terms energy: -178.187914 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -585.986663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.122892 (E_RNA) where: Base-Base interactions energy: -401.460 where: short stacking energy: -160.668 Base-Backbone interact. energy: -1.124 local terms energy: -185.539251 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -578.914022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.412132 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -169.731 Base-Backbone interact. energy: -1.205 local terms energy: -155.849768 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -759.840585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.840585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.042081 (E_RNA) where: Base-Base interactions energy: -534.862 where: short stacking energy: -221.293 Base-Backbone interact. energy: -1.433 local terms energy: -223.747192 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -63.548 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: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -770.002737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.002737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.495279 (E_RNA) where: Base-Base interactions energy: -541.404 where: short stacking energy: -226.555 Base-Backbone interact. energy: -1.157 local terms energy: -227.935041 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -57.942 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: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -725.192748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.192748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.382730 (E_RNA) where: Base-Base interactions energy: -499.840 where: short stacking energy: -215.304 Base-Backbone interact. energy: -0.622 local terms energy: -224.920232 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -61.242 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -704.962141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.962141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.275518 (E_RNA) where: Base-Base interactions energy: -505.900 where: short stacking energy: -193.664 Base-Backbone interact. energy: -1.444 local terms energy: -197.931592 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -54.371 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -691.658447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.658447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.269069 (E_RNA) where: Base-Base interactions energy: -487.539 where: short stacking energy: -197.984 Base-Backbone interact. energy: -2.070 local terms energy: -202.660757 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 0.611 (S_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: -664.967330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.967330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.948210 (E_RNA) where: Base-Base interactions energy: -464.797 where: short stacking energy: -177.383 Base-Backbone interact. energy: -2.428 local terms energy: -198.723188 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -624.502292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.502292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.904751 (E_RNA) where: Base-Base interactions energy: -470.435 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.794 local terms energy: -154.675950 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -623.031782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.031782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.689256 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -170.432 Base-Backbone interact. energy: 0.044 local terms energy: -197.163751 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -618.141007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.141007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.578195 (E_RNA) where: Base-Base interactions energy: -450.780 where: short stacking energy: -192.982 Base-Backbone interact. energy: -0.145 local terms energy: -167.653820 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.437 (S_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: 297 Temperature: 1.350000 Total energy: -568.569632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.569632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026621 (E_RNA) where: Base-Base interactions energy: -417.187 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.631 local terms energy: -152.209135 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -765.809681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.809681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.471534 (E_RNA) where: Base-Base interactions energy: -546.277 where: short stacking energy: -226.054 Base-Backbone interact. energy: -0.637 local terms energy: -219.557512 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -57.068 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -747.259914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.259914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.946439 (E_RNA) where: Base-Base interactions energy: -517.847 where: short stacking energy: -219.817 Base-Backbone interact. energy: -2.355 local terms energy: -227.745317 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -62.510 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -738.881187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.881187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.428828 (E_RNA) where: Base-Base interactions energy: -512.836 where: short stacking energy: -218.825 Base-Backbone interact. energy: -0.388 local terms energy: -226.204520 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -59.893 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: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -698.787526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.787526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.303039 (E_RNA) where: Base-Base interactions energy: -502.808 where: short stacking energy: -203.498 Base-Backbone interact. energy: -0.510 local terms energy: -195.985587 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. 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: -682.899606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.899606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.024330 (E_RNA) where: Base-Base interactions energy: -485.583 where: short stacking energy: -200.559 Base-Backbone interact. energy: -1.114 local terms energy: -196.328108 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -59.570 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: 298 Temperature: 1.150000 Total energy: -651.781550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.781550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.937499 (E_RNA) where: Base-Base interactions energy: -459.091 where: short stacking energy: -184.660 Base-Backbone interact. energy: -1.737 local terms energy: -191.108680 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -46.041 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -645.755238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.755238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.545500 (E_RNA) where: Base-Base interactions energy: -455.051 where: short stacking energy: -185.281 Base-Backbone interact. energy: -0.750 local terms energy: -190.744594 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -640.350348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.350348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.011176 (E_RNA) where: Base-Base interactions energy: -470.436 where: short stacking energy: -187.366 Base-Backbone interact. energy: -1.778 local terms energy: -168.797005 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -628.202223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.202223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.706772 (E_RNA) where: Base-Base interactions energy: -448.730 where: short stacking energy: -186.257 Base-Backbone interact. energy: -1.403 local terms energy: -178.573687 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.505 (S_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: 298 Temperature: 1.350000 Total energy: -566.838943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.838943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645404 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -162.891 Base-Backbone interact. energy: -1.592 local terms energy: -178.862329 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -771.099311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.099311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.168734 (E_RNA) where: Base-Base interactions energy: -552.604 where: short stacking energy: -218.078 Base-Backbone interact. energy: -0.993 local terms energy: -217.572257 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -61.588 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -754.646972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.646972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.790727 (E_RNA) where: Base-Base interactions energy: -526.810 where: short stacking energy: -224.877 Base-Backbone interact. energy: -0.847 local terms energy: -227.133403 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -61.530 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: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -733.830247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.830247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.158809 (E_RNA) where: Base-Base interactions energy: -519.714 where: short stacking energy: -212.723 Base-Backbone interact. energy: -1.382 local terms energy: -213.062840 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -55.343 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: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -693.138975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.138975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.378463 (E_RNA) where: Base-Base interactions energy: -489.596 where: short stacking energy: -208.786 Base-Backbone interact. energy: -1.877 local terms energy: -202.905059 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: 1.239 (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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -683.029502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.029502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.216539 (E_RNA) where: Base-Base interactions energy: -488.363 where: short stacking energy: -190.178 Base-Backbone interact. energy: -1.970 local terms energy: -192.883789 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -52.776 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: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -677.827730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.827730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.917125 (E_RNA) where: Base-Base interactions energy: -471.203 where: short stacking energy: -175.617 Base-Backbone interact. energy: -0.124 local terms energy: -207.590537 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -631.202219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.202219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.399220 (E_RNA) where: Base-Base interactions energy: -460.679 where: short stacking energy: -186.635 Base-Backbone interact. energy: -0.976 local terms energy: -169.743679 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -43.722 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: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -647.605965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.605965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.718461 (E_RNA) where: Base-Base interactions energy: -449.854 where: short stacking energy: -200.477 Base-Backbone interact. energy: -0.852 local terms energy: -197.011942 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -47.680 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: 299 Temperature: 1.300000 Total energy: -600.043375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.043375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532211 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -184.374 Base-Backbone interact. energy: -1.676 local terms energy: -167.367838 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -49.431 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -584.008908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.008908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107849 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.832 local terms energy: -171.735784 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -766.403349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.403349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.588412 (E_RNA) where: Base-Base interactions energy: -556.411 where: short stacking energy: -224.971 Base-Backbone interact. energy: -1.486 local terms energy: -208.691872 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -62.749 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -752.157057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.157057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.294991 (E_RNA) where: Base-Base interactions energy: -524.180 where: short stacking energy: -234.280 Base-Backbone interact. energy: -1.393 local terms energy: -226.721783 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -67.179 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -740.671839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.671839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.973939 (E_RNA) where: Base-Base interactions energy: -511.546 where: short stacking energy: -215.547 Base-Backbone interact. energy: -2.032 local terms energy: -227.395549 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -60.719 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: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -696.702227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.702227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.340610 (E_RNA) where: Base-Base interactions energy: -478.998 where: short stacking energy: -203.130 Base-Backbone interact. energy: -0.429 local terms energy: -217.914102 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 0.638 (S_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: 300 Temperature: 1.100000 Total energy: -671.965912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.965912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.623432 (E_RNA) where: Base-Base interactions energy: -478.992 where: short stacking energy: -188.021 Base-Backbone interact. energy: -1.907 local terms energy: -191.724657 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -664.664841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.664841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.121759 (E_RNA) where: Base-Base interactions energy: -472.346 where: short stacking energy: -190.817 Base-Backbone interact. energy: -2.280 local terms energy: -190.495981 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -647.834355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.834355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.499240 (E_RNA) where: Base-Base interactions energy: -464.883 where: short stacking energy: -186.838 Base-Backbone interact. energy: -0.757 local terms energy: -182.858724 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -641.577875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.577875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.770643 (E_RNA) where: Base-Base interactions energy: -457.005 where: short stacking energy: -181.002 Base-Backbone interact. energy: -1.365 local terms energy: -183.399798 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -55.110 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -598.985166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.985166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.587202 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -160.975 Base-Backbone interact. energy: -1.023 local terms energy: -180.817823 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -591.760382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.760382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151740 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.724 local terms energy: -172.925942 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -46.231 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -773.097492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.097492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.299541 (E_RNA) where: Base-Base interactions energy: -545.738 where: short stacking energy: -233.304 Base-Backbone interact. energy: -0.796 local terms energy: -226.766126 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -65.512 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -742.731591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.731591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.273356 (E_RNA) where: Base-Base interactions energy: -517.203 where: short stacking energy: -211.983 Base-Backbone interact. energy: -1.552 local terms energy: -224.518544 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -64.126 Dist. restrs. and SS energy: 0.542 (S_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: 301 Temperature: 1.000000 Total energy: -707.535282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.535282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.846713 (E_RNA) where: Base-Base interactions energy: -486.809 where: short stacking energy: -202.421 Base-Backbone interact. energy: -0.047 local terms energy: -220.990484 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -64.092 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: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -721.371258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.371258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.694727 (E_RNA) where: Base-Base interactions energy: -508.235 where: short stacking energy: -216.469 Base-Backbone interact. energy: -1.448 local terms energy: -212.012428 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -675.966292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.966292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.490518 (E_RNA) where: Base-Base interactions energy: -478.841 where: short stacking energy: -195.491 Base-Backbone interact. energy: -0.726 local terms energy: -196.923177 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -662.951510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.951510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.185022 (E_RNA) where: Base-Base interactions energy: -466.977 where: short stacking energy: -197.158 Base-Backbone interact. energy: -1.218 local terms energy: -195.989967 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -647.403116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.403116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.838700 (E_RNA) where: Base-Base interactions energy: -444.300 where: short stacking energy: -180.576 Base-Backbone interact. energy: -2.078 local terms energy: -201.461505 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -40.052 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -608.804586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.804586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.252875 (E_RNA) where: Base-Base interactions energy: -433.054 where: short stacking energy: -176.865 Base-Backbone interact. energy: -1.619 local terms energy: -174.580055 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -606.161655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.161655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.944887 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.843 local terms energy: -170.533793 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -594.114307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.114307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.818042 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -169.250 Base-Backbone interact. energy: 0.854 local terms energy: -181.872907 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -773.865450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.865450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.253414 (E_RNA) where: Base-Base interactions energy: -544.498 where: short stacking energy: -214.595 Base-Backbone interact. energy: -1.376 local terms energy: -228.379822 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -62.628 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: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -757.457340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.457340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.907601 (E_RNA) where: Base-Base interactions energy: -539.717 where: short stacking energy: -233.804 Base-Backbone interact. energy: -1.240 local terms energy: -218.950869 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -732.977653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.977653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.560662 (E_RNA) where: Base-Base interactions energy: -515.802 where: short stacking energy: -228.633 Base-Backbone interact. energy: -0.414 local terms energy: -217.344496 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -721.929769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.929769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.045013 (E_RNA) where: Base-Base interactions energy: -505.871 where: short stacking energy: -227.385 Base-Backbone interact. energy: -1.002 local terms energy: -216.172057 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: 1.115 (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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -692.980071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.980071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.493839 (E_RNA) where: Base-Base interactions energy: -488.141 where: short stacking energy: -205.435 Base-Backbone interact. energy: -2.254 local terms energy: -203.098974 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -685.237948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.237948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.312062 (E_RNA) where: Base-Base interactions energy: -481.903 where: short stacking energy: -204.343 Base-Backbone interact. energy: -1.685 local terms energy: -202.723924 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -59.378 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -622.388139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.388139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.729002 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -178.081 Base-Backbone interact. energy: -0.497 local terms energy: -186.675850 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -45.447 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -621.562523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.562523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.675126 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -165.567 Base-Backbone interact. energy: -1.968 local terms energy: -186.566238 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -46.016 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -626.924986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.924986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.591544 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.468 local terms energy: -195.793344 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -587.541999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.541999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.857070 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.719 local terms energy: -155.585080 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -34.865 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: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -772.156517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.156517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.302134 (E_RNA) where: Base-Base interactions energy: -533.094 where: short stacking energy: -236.729 Base-Backbone interact. energy: -2.772 local terms energy: -236.436191 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -63.961 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: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -747.016924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.016924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.118524 (E_RNA) where: Base-Base interactions energy: -516.371 where: short stacking energy: -215.563 Base-Backbone interact. energy: -3.074 local terms energy: -228.672708 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -754.463833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.463833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.570581 (E_RNA) where: Base-Base interactions energy: -530.969 where: short stacking energy: -232.296 Base-Backbone interact. energy: 1.593 local terms energy: -225.194791 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -65.005 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: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -692.678137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.678137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.194723 (E_RNA) where: Base-Base interactions energy: -488.592 where: short stacking energy: -204.373 Base-Backbone interact. energy: -0.288 local terms energy: -204.314046 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -697.407137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.407137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.783844 (E_RNA) where: Base-Base interactions energy: -489.149 where: short stacking energy: -215.901 Base-Backbone interact. energy: 0.365 local terms energy: -209.999544 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -652.011485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.011485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.468077 (E_RNA) where: Base-Base interactions energy: -463.564 where: short stacking energy: -189.433 Base-Backbone interact. energy: -0.525 local terms energy: -188.379280 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -53.202 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -638.602156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.602156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.689949 (E_RNA) where: Base-Base interactions energy: -448.347 where: short stacking energy: -186.250 Base-Backbone interact. energy: -1.364 local terms energy: -190.979330 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 2.088 (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: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -636.758247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.758247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.287360 (E_RNA) where: Base-Base interactions energy: -450.036 where: short stacking energy: -182.866 Base-Backbone interact. energy: -1.467 local terms energy: -185.784431 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -604.652332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.652332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.785862 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -177.006 Base-Backbone interact. energy: -0.532 local terms energy: -172.227811 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -575.132809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.132809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.089996 (E_RNA) where: Base-Base interactions energy: -403.197 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.380 local terms energy: -172.512984 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -772.214408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.214408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.516870 (E_RNA) where: Base-Base interactions energy: -541.816 where: short stacking energy: -238.467 Base-Backbone interact. energy: -2.321 local terms energy: -228.379755 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -65.635 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -738.825990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.825990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.192555 (E_RNA) where: Base-Base interactions energy: -513.183 where: short stacking energy: -217.991 Base-Backbone interact. energy: -2.429 local terms energy: -223.580514 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -57.542 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: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -749.971743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.971743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.456159 (E_RNA) where: Base-Base interactions energy: -525.095 where: short stacking energy: -233.506 Base-Backbone interact. energy: -1.333 local terms energy: -224.028789 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -65.257 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -694.373618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.373618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.381378 (E_RNA) where: Base-Base interactions energy: -487.734 where: short stacking energy: -204.100 Base-Backbone interact. energy: -1.434 local terms energy: -205.213848 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -55.383 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: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -705.722774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.722774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.256409 (E_RNA) where: Base-Base interactions energy: -500.117 where: short stacking energy: -213.740 Base-Backbone interact. energy: -1.041 local terms energy: -205.099143 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -61.349 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -663.861762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.861762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.990318 (E_RNA) where: Base-Base interactions energy: -474.685 where: short stacking energy: -194.866 Base-Backbone interact. energy: -2.397 local terms energy: -187.908190 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 1.129 (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: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -626.461651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.461651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.980106 (E_RNA) where: Base-Base interactions energy: -458.350 where: short stacking energy: -179.082 Base-Backbone interact. energy: 0.028 local terms energy: -168.658067 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -45.150 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -627.041608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.041608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.523532 (E_RNA) where: Base-Base interactions energy: -459.439 where: short stacking energy: -187.665 Base-Backbone interact. energy: 1.239 local terms energy: -169.323610 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -626.353091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.353091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.992126 (E_RNA) where: Base-Base interactions energy: -454.819 where: short stacking energy: -181.119 Base-Backbone interact. energy: -0.312 local terms energy: -171.860819 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -595.832218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.832218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.491220 (E_RNA) where: Base-Base interactions energy: -435.439 where: short stacking energy: -172.456 Base-Backbone interact. energy: -1.524 local terms energy: -160.528483 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -758.380618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.380618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.528643 (E_RNA) where: Base-Base interactions energy: -531.109 where: short stacking energy: -234.114 Base-Backbone interact. energy: -0.532 local terms energy: -226.887549 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -69.388 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -744.134377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.134377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.595619 (E_RNA) where: Base-Base interactions energy: -525.368 where: short stacking energy: -218.927 Base-Backbone interact. energy: -1.039 local terms energy: -218.187961 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -58.910 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -739.658758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.658758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.820920 (E_RNA) where: Base-Base interactions energy: -518.892 where: short stacking energy: -209.739 Base-Backbone interact. energy: -1.409 local terms energy: -219.520092 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -66.539 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -719.855199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.855199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.027021 (E_RNA) where: Base-Base interactions energy: -506.146 where: short stacking energy: -215.445 Base-Backbone interact. energy: -1.266 local terms energy: -212.614595 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -59.009 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -666.136764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.136764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.691127 (E_RNA) where: Base-Base interactions energy: -476.062 where: short stacking energy: -209.038 Base-Backbone interact. energy: -0.141 local terms energy: -191.487942 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -53.762 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: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -644.082275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.082275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.961266 (E_RNA) where: Base-Base interactions energy: -447.720 where: short stacking energy: -186.205 Base-Backbone interact. energy: -1.108 local terms energy: -196.133273 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -653.885165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.885165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.838990 (E_RNA) where: Base-Base interactions energy: -462.985 where: short stacking energy: -196.414 Base-Backbone interact. energy: -1.811 local terms energy: -190.043152 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -653.090323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.090323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.014985 (E_RNA) where: Base-Base interactions energy: -458.561 where: short stacking energy: -180.877 Base-Backbone interact. energy: -1.733 local terms energy: -193.721608 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -594.874399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881572 (E_RNA) where: Base-Base interactions energy: -439.320 where: short stacking energy: -177.110 Base-Backbone interact. energy: -0.362 local terms energy: -157.199277 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -555.430657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.430657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395245 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.075 local terms energy: -163.735774 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -768.475959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.475959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.636140 (E_RNA) where: Base-Base interactions energy: -537.136 where: short stacking energy: -236.413 Base-Backbone interact. energy: -1.033 local terms energy: -230.467899 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -62.325 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: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -761.022438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.022438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.355030 (E_RNA) where: Base-Base interactions energy: -537.589 where: short stacking energy: -228.530 Base-Backbone interact. energy: -0.553 local terms energy: -223.212786 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -62.832 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: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -729.804319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.804319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.451219 (E_RNA) where: Base-Base interactions energy: -509.713 where: short stacking energy: -218.048 Base-Backbone interact. energy: -2.666 local terms energy: -218.071808 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -705.834690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.834690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.413249 (E_RNA) where: Base-Base interactions energy: -498.432 where: short stacking energy: -217.422 Base-Backbone interact. energy: -0.368 local terms energy: -207.613535 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. 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: -665.507178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.507178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.047644 (E_RNA) where: Base-Base interactions energy: -479.112 where: short stacking energy: -195.157 Base-Backbone interact. energy: -0.207 local terms energy: -187.728467 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -683.841504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.841504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.444880 (E_RNA) where: Base-Base interactions energy: -470.844 where: short stacking energy: -206.391 Base-Backbone interact. energy: -1.620 local terms energy: -211.981481 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -56.540 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: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -666.496455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.496455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.826083 (E_RNA) where: Base-Base interactions energy: -475.973 where: short stacking energy: -202.973 Base-Backbone interact. energy: -1.059 local terms energy: -191.794273 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -611.308384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.308384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.646011 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -166.473 Base-Backbone interact. energy: -1.448 local terms energy: -166.861884 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -46.550 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: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -613.157888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.157888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.206083 (E_RNA) where: Base-Base interactions energy: -444.316 where: short stacking energy: -187.052 Base-Backbone interact. energy: 1.584 local terms energy: -171.474153 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -571.684821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.684821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143531 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.666 local terms energy: -161.892197 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -775.349992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.349992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.363600 (E_RNA) where: Base-Base interactions energy: -547.527 where: short stacking energy: -228.955 Base-Backbone interact. energy: -2.662 local terms energy: -225.174185 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -64.376 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -754.130763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.130763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.702051 (E_RNA) where: Base-Base interactions energy: -539.140 where: short stacking energy: -219.566 Base-Backbone interact. energy: -0.777 local terms energy: -215.784468 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -734.880096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.880096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.186121 (E_RNA) where: Base-Base interactions energy: -519.753 where: short stacking energy: -223.619 Base-Backbone interact. energy: -0.618 local terms energy: -214.815113 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -63.817 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: 307 Temperature: 1.050000 Total energy: -708.020281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.020281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.068079 (E_RNA) where: Base-Base interactions energy: -494.458 where: short stacking energy: -214.103 Base-Backbone interact. energy: -1.966 local terms energy: -212.644249 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -665.513717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.513717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.044838 (E_RNA) where: Base-Base interactions energy: -467.244 where: short stacking energy: -200.252 Base-Backbone interact. energy: -0.567 local terms energy: -198.233085 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -676.925946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.925946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.671903 (E_RNA) where: Base-Base interactions energy: -486.578 where: short stacking energy: -201.593 Base-Backbone interact. energy: -0.306 local terms energy: -190.787828 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -626.221669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.221669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.509799 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -173.394 Base-Backbone interact. energy: -1.697 local terms energy: -192.795669 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -46.876 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -636.743756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.743756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.315902 (E_RNA) where: Base-Base interactions energy: -448.173 where: short stacking energy: -185.453 Base-Backbone interact. energy: -0.665 local terms energy: -188.477835 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -50.571 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -607.920450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.920450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.819301 (E_RNA) where: Base-Base interactions energy: -439.934 where: short stacking energy: -183.200 Base-Backbone interact. energy: -2.376 local terms energy: -166.509447 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -558.330042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.330042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.290143 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.828 local terms energy: -152.285207 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -778.259356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.259356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.601813 (E_RNA) where: Base-Base interactions energy: -538.118 where: short stacking energy: -236.341 Base-Backbone interact. energy: -0.170 local terms energy: -240.313776 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -63.903 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: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -764.841515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.841515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.305745 (E_RNA) where: Base-Base interactions energy: -541.324 where: short stacking energy: -211.593 Base-Backbone interact. energy: -0.604 local terms energy: -223.377442 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -65.003 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -747.792329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.792329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.003575 (E_RNA) where: Base-Base interactions energy: -524.687 where: short stacking energy: -219.215 Base-Backbone interact. energy: -2.941 local terms energy: -220.375298 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -62.608 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -706.577175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.577175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.315804 (E_RNA) where: Base-Base interactions energy: -506.667 where: short stacking energy: -204.334 Base-Backbone interact. energy: 0.216 local terms energy: -200.864822 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -57.413 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -674.391859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.391859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.851573 (E_RNA) where: Base-Base interactions energy: -476.073 where: short stacking energy: -185.551 Base-Backbone interact. energy: -1.023 local terms energy: -197.756251 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -50.273 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: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -670.004739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.004739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.045884 (E_RNA) where: Base-Base interactions energy: -473.475 where: short stacking energy: -192.901 Base-Backbone interact. energy: -0.789 local terms energy: -196.781929 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -654.694278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.694278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.405427 (E_RNA) where: Base-Base interactions energy: -457.108 where: short stacking energy: -180.969 Base-Backbone interact. energy: 1.210 local terms energy: -199.507955 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -615.082421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.082421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.583049 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -183.157 Base-Backbone interact. energy: -1.726 local terms energy: -189.069697 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -618.881984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.881984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.222554 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -184.275 Base-Backbone interact. energy: 1.071 local terms energy: -172.634681 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -44.472 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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -618.874578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.874578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.530879 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -183.426 Base-Backbone interact. energy: -2.175 local terms energy: -175.712518 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -756.032346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.032346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.650308 (E_RNA) where: Base-Base interactions energy: -528.973 where: short stacking energy: -211.101 Base-Backbone interact. energy: -2.040 local terms energy: -225.637426 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -60.899 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: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -744.878266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.878266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.780191 (E_RNA) where: Base-Base interactions energy: -520.749 where: short stacking energy: -218.442 Base-Backbone interact. energy: -0.853 local terms energy: -224.177554 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -743.037060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.037060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.921114 (E_RNA) where: Base-Base interactions energy: -530.969 where: short stacking energy: -219.133 Base-Backbone interact. energy: -1.243 local terms energy: -211.709354 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -715.737044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.737044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.588080 (E_RNA) where: Base-Base interactions energy: -497.755 where: short stacking energy: -207.027 Base-Backbone interact. energy: -1.683 local terms energy: -217.150433 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -675.743383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.743383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.487120 (E_RNA) where: Base-Base interactions energy: -481.888 where: short stacking energy: -193.596 Base-Backbone interact. energy: -0.194 local terms energy: -194.406074 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -651.068649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.068649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.983930 (E_RNA) where: Base-Base interactions energy: -467.058 where: short stacking energy: -193.909 Base-Backbone interact. energy: -0.302 local terms energy: -184.623545 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -596.048750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.048750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.041530 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -178.994 Base-Backbone interact. energy: -0.960 local terms energy: -170.583976 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -638.865262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.865262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.845344 (E_RNA) where: Base-Base interactions energy: -455.944 where: short stacking energy: -190.927 Base-Backbone interact. energy: -1.804 local terms energy: -182.096815 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -604.523110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.636715 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -187.686 Base-Backbone interact. energy: -0.245 local terms energy: -164.717163 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -577.005410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.005410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.148274 (E_RNA) where: Base-Base interactions energy: -417.870 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.168 local terms energy: -160.110059 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -759.228348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.228348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.376192 (E_RNA) where: Base-Base interactions energy: -529.590 where: short stacking energy: -224.261 Base-Backbone interact. energy: -1.653 local terms energy: -228.132615 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -66.836 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -745.097593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.097593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.832364 (E_RNA) where: Base-Base interactions energy: -522.293 where: short stacking energy: -216.471 Base-Backbone interact. energy: -0.738 local terms energy: -222.800998 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -724.230402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.230402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.176195 (E_RNA) where: Base-Base interactions energy: -513.441 where: short stacking energy: -228.465 Base-Backbone interact. energy: -0.913 local terms energy: -211.821298 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -62.553 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -719.159090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.159090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.660456 (E_RNA) where: Base-Base interactions energy: -507.801 where: short stacking energy: -218.950 Base-Backbone interact. energy: -0.118 local terms energy: -211.741690 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 0.501 (S_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: 310 Temperature: 1.100000 Total energy: -703.449984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.449984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.750648 (E_RNA) where: Base-Base interactions energy: -499.272 where: short stacking energy: -195.502 Base-Backbone interact. energy: -0.265 local terms energy: -204.213595 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -51.919 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: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -643.003978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.003978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.817813 (E_RNA) where: Base-Base interactions energy: -470.732 where: short stacking energy: -206.412 Base-Backbone interact. energy: -0.798 local terms energy: -173.288505 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -652.490143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.490143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.219009 (E_RNA) where: Base-Base interactions energy: -465.057 where: short stacking energy: -192.174 Base-Backbone interact. energy: -1.515 local terms energy: -186.647006 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -53.338 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -603.329891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.329891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.821526 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -176.619 Base-Backbone interact. energy: -1.977 local terms energy: -170.955174 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.492 (S_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: 310 Temperature: 1.300000 Total energy: -621.631521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.631521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.438884 (E_RNA) where: Base-Base interactions energy: -450.285 where: short stacking energy: -196.769 Base-Backbone interact. energy: -0.689 local terms energy: -171.464537 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 0.807 (S_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: 310 Temperature: 1.350000 Total energy: -565.037760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.037760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.670053 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -161.370 Base-Backbone interact. energy: 1.062 local terms energy: -171.172696 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -759.435854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.435854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.649867 (E_RNA) where: Base-Base interactions energy: -523.675 where: short stacking energy: -223.624 Base-Backbone interact. energy: -2.463 local terms energy: -233.511547 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -62.929 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: 311 Temperature: 0.950000 Total energy: -745.006564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.006564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.880160 (E_RNA) where: Base-Base interactions energy: -527.747 where: short stacking energy: -217.636 Base-Backbone interact. energy: -2.354 local terms energy: -215.778875 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -59.561 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -742.255886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.255886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.372392 (E_RNA) where: Base-Base interactions energy: -522.805 where: short stacking energy: -226.886 Base-Backbone interact. energy: -1.544 local terms energy: -219.023756 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -707.700779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.700779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.071777 (E_RNA) where: Base-Base interactions energy: -502.688 where: short stacking energy: -197.270 Base-Backbone interact. energy: -1.067 local terms energy: -204.317337 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -700.224130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.224130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.498171 (E_RNA) where: Base-Base interactions energy: -485.330 where: short stacking energy: -205.892 Base-Backbone interact. energy: -3.747 local terms energy: -211.420825 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -53.133 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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -642.777986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.777986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.449148 (E_RNA) where: Base-Base interactions energy: -465.118 where: short stacking energy: -196.007 Base-Backbone interact. energy: -1.047 local terms energy: -177.284418 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.482 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: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -660.052103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.052103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.372213 (E_RNA) where: Base-Base interactions energy: -477.270 where: short stacking energy: -196.038 Base-Backbone interact. energy: -0.818 local terms energy: -182.284313 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.910 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -626.134652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.134652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.731836 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -180.795 Base-Backbone interact. energy: -0.494 local terms energy: -186.807273 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -603.909032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.909032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795107 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -181.942 Base-Backbone interact. energy: 0.203 local terms energy: -168.670351 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -568.777832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.777832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.278032 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.076 local terms energy: -169.843637 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -41.508 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: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -752.918953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.918953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.191173 (E_RNA) where: Base-Base interactions energy: -520.553 where: short stacking energy: -231.281 Base-Backbone interact. energy: -2.642 local terms energy: -229.996265 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -65.882 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: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -753.666139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.666139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.010046 (E_RNA) where: Base-Base interactions energy: -521.532 where: short stacking energy: -215.335 Base-Backbone interact. energy: 0.367 local terms energy: -232.845056 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -63.153 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: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -744.245044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.245044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.651163 (E_RNA) where: Base-Base interactions energy: -527.466 where: short stacking energy: -217.928 Base-Backbone interact. energy: -1.461 local terms energy: -216.723511 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -708.689118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.689118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.923901 (E_RNA) where: Base-Base interactions energy: -512.366 where: short stacking energy: -217.906 Base-Backbone interact. energy: -1.228 local terms energy: -195.330012 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -53.671 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: 312 Temperature: 1.100000 Total energy: -701.954652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.954652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.999563 (E_RNA) where: Base-Base interactions energy: -501.174 where: short stacking energy: -206.053 Base-Backbone interact. energy: 0.384 local terms energy: -204.208990 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -53.594 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -631.793638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.793638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.012456 (E_RNA) where: Base-Base interactions energy: -445.914 where: short stacking energy: -195.609 Base-Backbone interact. energy: -0.666 local terms energy: -186.431619 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -656.617277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.617277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.429976 (E_RNA) where: Base-Base interactions energy: -465.720 where: short stacking energy: -199.757 Base-Backbone interact. energy: 1.488 local terms energy: -193.198177 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -670.623202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.623202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.426865 (E_RNA) where: Base-Base interactions energy: -478.713 where: short stacking energy: -195.622 Base-Backbone interact. energy: -0.777 local terms energy: -191.936178 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -60.075 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -610.560981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.560981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.368497 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -193.126 Base-Backbone interact. energy: -0.318 local terms energy: -172.582093 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -564.960662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422812 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -149.653 Base-Backbone interact. energy: 1.851 local terms energy: -160.326193 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -753.573075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.573075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.363132 (E_RNA) where: Base-Base interactions energy: -527.558 where: short stacking energy: -210.105 Base-Backbone interact. energy: -1.319 local terms energy: -225.486228 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -737.650163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.650163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.999195 (E_RNA) where: Base-Base interactions energy: -520.971 where: short stacking energy: -209.449 Base-Backbone interact. energy: -1.190 local terms energy: -215.838323 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -59.530 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: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -725.645885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.645885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.104901 (E_RNA) where: Base-Base interactions energy: -499.694 where: short stacking energy: -215.509 Base-Backbone interact. energy: 1.521 local terms energy: -228.931872 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -712.799125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.799125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.156870 (E_RNA) where: Base-Base interactions energy: -506.725 where: short stacking energy: -203.909 Base-Backbone interact. energy: -1.654 local terms energy: -204.777797 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -59.074 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: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -699.491630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.491630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.932957 (E_RNA) where: Base-Base interactions energy: -496.174 where: short stacking energy: -199.596 Base-Backbone interact. energy: -0.191 local terms energy: -203.568179 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -661.923962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.923962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.113238 (E_RNA) where: Base-Base interactions energy: -478.429 where: short stacking energy: -193.022 Base-Backbone interact. energy: -0.477 local terms energy: -183.207464 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -42.949 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -630.693876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.693876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.108481 (E_RNA) where: Base-Base interactions energy: -450.881 where: short stacking energy: -202.101 Base-Backbone interact. energy: -0.786 local terms energy: -179.441182 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -670.524279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.524279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.000195 (E_RNA) where: Base-Base interactions energy: -474.866 where: short stacking energy: -213.782 Base-Backbone interact. energy: 0.520 local terms energy: -196.655087 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -55.716 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -617.879598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.879598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.168127 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -182.340 Base-Backbone interact. energy: -1.401 local terms energy: -176.185189 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -571.239294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.027335 (E_RNA) where: Base-Base interactions energy: -401.954 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.692 local terms energy: -169.381072 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -767.112957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.112957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.429879 (E_RNA) where: Base-Base interactions energy: -541.996 where: short stacking energy: -221.769 Base-Backbone interact. energy: -1.526 local terms energy: -223.907630 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -58.985 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -752.486886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.486886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.597574 (E_RNA) where: Base-Base interactions energy: -526.061 where: short stacking energy: -226.760 Base-Backbone interact. energy: -1.201 local terms energy: -225.336042 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -65.807 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: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -759.668471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.668471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.796446 (E_RNA) where: Base-Base interactions energy: -532.996 where: short stacking energy: -225.878 Base-Backbone interact. energy: -0.707 local terms energy: -226.092945 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -61.563 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -713.850552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.850552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.406915 (E_RNA) where: Base-Base interactions energy: -500.585 where: short stacking energy: -200.522 Base-Backbone interact. energy: -1.154 local terms energy: -212.667893 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -678.456585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.456585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.867460 (E_RNA) where: Base-Base interactions energy: -497.355 where: short stacking energy: -199.684 Base-Backbone interact. energy: -0.395 local terms energy: -181.116836 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.806 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: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -670.360424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.360424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.525642 (E_RNA) where: Base-Base interactions energy: -475.511 where: short stacking energy: -190.337 Base-Backbone interact. energy: -0.479 local terms energy: -194.535517 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -53.877 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: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -635.780884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.780884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.865110 (E_RNA) where: Base-Base interactions energy: -467.358 where: short stacking energy: -193.292 Base-Backbone interact. energy: 0.341 local terms energy: -171.848427 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 3.084 (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: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -639.367236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.367236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.847836 (E_RNA) where: Base-Base interactions energy: -460.750 where: short stacking energy: -178.910 Base-Backbone interact. energy: -0.720 local terms energy: -178.378548 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.201 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -631.862156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.862156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.203807 (E_RNA) where: Base-Base interactions energy: -456.660 where: short stacking energy: -195.657 Base-Backbone interact. energy: -0.704 local terms energy: -175.839513 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -604.100164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.100164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505737 (E_RNA) where: Base-Base interactions energy: -442.351 where: short stacking energy: -182.937 Base-Backbone interact. energy: -1.024 local terms energy: -164.130374 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -768.366190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.366190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.158612 (E_RNA) where: Base-Base interactions energy: -544.951 where: short stacking energy: -231.767 Base-Backbone interact. energy: -0.026 local terms energy: -226.181896 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -64.997 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -758.936033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.936033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.460790 (E_RNA) where: Base-Base interactions energy: -537.044 where: short stacking energy: -222.424 Base-Backbone interact. energy: -2.080 local terms energy: -220.336566 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -723.454268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.454268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.098767 (E_RNA) where: Base-Base interactions energy: -506.105 where: short stacking energy: -217.355 Base-Backbone interact. energy: -1.554 local terms energy: -216.439767 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -63.554 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -714.740781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.740781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.574469 (E_RNA) where: Base-Base interactions energy: -516.813 where: short stacking energy: -219.154 Base-Backbone interact. energy: -0.746 local terms energy: -199.015617 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -682.113589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.113589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.280444 (E_RNA) where: Base-Base interactions energy: -480.577 where: short stacking energy: -204.914 Base-Backbone interact. energy: -0.909 local terms energy: -200.795330 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -53.331 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -680.165318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.165318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.384308 (E_RNA) where: Base-Base interactions energy: -478.219 where: short stacking energy: -205.418 Base-Backbone interact. energy: -1.630 local terms energy: -200.535461 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -48.885 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -625.179503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.179503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.351972 (E_RNA) where: Base-Base interactions energy: -448.935 where: short stacking energy: -178.478 Base-Backbone interact. energy: -1.526 local terms energy: -174.891553 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -37.894 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: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -626.566215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.566215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.147249 (E_RNA) where: Base-Base interactions energy: -449.033 where: short stacking energy: -189.349 Base-Backbone interact. energy: -0.606 local terms energy: -177.507594 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -631.052034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.052034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.429415 (E_RNA) where: Base-Base interactions energy: -452.002 where: short stacking energy: -185.941 Base-Backbone interact. energy: 1.807 local terms energy: -181.234269 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -597.702678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.702678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000377 (E_RNA) where: Base-Base interactions energy: -415.801 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.130 local terms energy: -183.070034 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 1.298 (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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -761.051294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.051294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.474678 (E_RNA) where: Base-Base interactions energy: -546.499 where: short stacking energy: -226.534 Base-Backbone interact. energy: -2.278 local terms energy: -212.698530 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -60.624 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -763.762935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.762935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.284743 (E_RNA) where: Base-Base interactions energy: -541.937 where: short stacking energy: -223.538 Base-Backbone interact. energy: -0.735 local terms energy: -221.612143 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -708.005246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.005246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.201466 (E_RNA) where: Base-Base interactions energy: -498.846 where: short stacking energy: -207.643 Base-Backbone interact. energy: -1.915 local terms energy: -207.440439 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -57.661 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -714.922084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.922084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.154737 (E_RNA) where: Base-Base interactions energy: -504.370 where: short stacking energy: -216.122 Base-Backbone interact. energy: -0.204 local terms energy: -210.580718 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -61.858 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: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -697.144401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.144401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.033408 (E_RNA) where: Base-Base interactions energy: -497.550 where: short stacking energy: -209.424 Base-Backbone interact. energy: -2.111 local terms energy: -198.372592 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -55.333 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -674.134613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.134613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.918745 (E_RNA) where: Base-Base interactions energy: -458.147 where: short stacking energy: -179.483 Base-Backbone interact. energy: -0.270 local terms energy: -216.501820 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.784 (S_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: 316 Temperature: 1.200000 Total energy: -617.042516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.042516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.953712 (E_RNA) where: Base-Base interactions energy: -438.372 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.676 local terms energy: -178.905480 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -592.475904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.475904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.070409 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.501 local terms energy: -180.052153 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -582.089431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.089431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.283843 (E_RNA) where: Base-Base interactions energy: -433.869 where: short stacking energy: -175.943 Base-Backbone interact. energy: 0.076 local terms energy: -149.490209 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -604.426440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.885600 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -173.918 Base-Backbone interact. energy: -2.683 local terms energy: -169.408491 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -776.206327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.206327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.381502 (E_RNA) where: Base-Base interactions energy: -546.815 where: short stacking energy: -225.250 Base-Backbone interact. energy: -1.581 local terms energy: -227.985242 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -60.739 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -714.877658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.877658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.111734 (E_RNA) where: Base-Base interactions energy: -497.997 where: short stacking energy: -212.516 Base-Backbone interact. energy: -1.618 local terms energy: -215.497014 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -54.355 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -733.115132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.115132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.413960 (E_RNA) where: Base-Base interactions energy: -516.369 where: short stacking energy: -219.164 Base-Backbone interact. energy: -2.044 local terms energy: -215.001133 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -61.973 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -705.036324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.036324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.830104 (E_RNA) where: Base-Base interactions energy: -497.719 where: short stacking energy: -209.194 Base-Backbone interact. energy: -0.954 local terms energy: -207.156902 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -58.289 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -662.365487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.365487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.455589 (E_RNA) where: Base-Base interactions energy: -464.105 where: short stacking energy: -203.986 Base-Backbone interact. energy: -0.198 local terms energy: -198.152228 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -47.162 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -665.301786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.301786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.864610 (E_RNA) where: Base-Base interactions energy: -473.729 where: short stacking energy: -201.460 Base-Backbone interact. energy: -1.769 local terms energy: -190.366605 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -621.380521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.380521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.783799 (E_RNA) where: Base-Base interactions energy: -446.578 where: short stacking energy: -176.742 Base-Backbone interact. energy: -0.434 local terms energy: -177.772393 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -635.889945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.889945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.501191 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -191.834 Base-Backbone interact. energy: -1.341 local terms energy: -189.758378 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -585.200702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.200702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.857389 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.568 local terms energy: -166.900059 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -591.360308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.360308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.563358 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -179.128 Base-Backbone interact. energy: -0.453 local terms energy: -172.870249 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -778.842129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.842129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.164208 (E_RNA) where: Base-Base interactions energy: -550.597 where: short stacking energy: -215.768 Base-Backbone interact. energy: -0.284 local terms energy: -228.283359 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -55.647 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: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -743.947238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.947238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.244974 (E_RNA) where: Base-Base interactions energy: -532.109 where: short stacking energy: -231.333 Base-Backbone interact. energy: 0.093 local terms energy: -212.229616 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -58.916 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: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -735.647221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.647221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.145100 (E_RNA) where: Base-Base interactions energy: -516.364 where: short stacking energy: -223.963 Base-Backbone interact. energy: -1.416 local terms energy: -218.364605 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -57.623 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -691.842853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.842853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.210076 (E_RNA) where: Base-Base interactions energy: -487.178 where: short stacking energy: -213.796 Base-Backbone interact. energy: -0.303 local terms energy: -204.729019 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -57.768 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: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -696.049383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.049383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.480000 (E_RNA) where: Base-Base interactions energy: -478.416 where: short stacking energy: -205.530 Base-Backbone interact. energy: -0.372 local terms energy: -217.692203 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -667.213595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.213595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.701185 (E_RNA) where: Base-Base interactions energy: -481.316 where: short stacking energy: -200.154 Base-Backbone interact. energy: -0.452 local terms energy: -185.933282 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -624.273493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.273493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.345695 (E_RNA) where: Base-Base interactions energy: -447.096 where: short stacking energy: -185.273 Base-Backbone interact. energy: -2.107 local terms energy: -179.141999 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 4.072 (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: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -638.466757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.466757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.851128 (E_RNA) where: Base-Base interactions energy: -461.226 where: short stacking energy: -187.813 Base-Backbone interact. energy: -0.238 local terms energy: -177.387256 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: 0.384 (S_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: 318 Temperature: 1.300000 Total energy: -595.238785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591404 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -178.184 Base-Backbone interact. energy: -2.126 local terms energy: -167.424945 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -573.017431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872101 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -177.488 Base-Backbone interact. energy: -2.314 local terms energy: -157.089094 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -764.688417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.688417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.068510 (E_RNA) where: Base-Base interactions energy: -549.793 where: short stacking energy: -223.706 Base-Backbone interact. energy: -1.788 local terms energy: -213.488335 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -755.187089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.187089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.344734 (E_RNA) where: Base-Base interactions energy: -534.734 where: short stacking energy: -232.675 Base-Backbone interact. energy: 0.268 local terms energy: -220.879451 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -59.754 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: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -729.110924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.110924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.403483 (E_RNA) where: Base-Base interactions energy: -507.714 where: short stacking energy: -215.368 Base-Backbone interact. energy: -0.206 local terms energy: -221.482846 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -64.724 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: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -731.833821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.833821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.075389 (E_RNA) where: Base-Base interactions energy: -522.335 where: short stacking energy: -218.896 Base-Backbone interact. energy: -1.030 local terms energy: -208.709841 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -693.524433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.524433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.128671 (E_RNA) where: Base-Base interactions energy: -484.862 where: short stacking energy: -199.857 Base-Backbone interact. energy: -1.260 local terms energy: -208.007083 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -658.622942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.622942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.664655 (E_RNA) where: Base-Base interactions energy: -477.471 where: short stacking energy: -205.665 Base-Backbone interact. energy: -0.126 local terms energy: -181.067273 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -56.180 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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -656.977335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.977335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.695355 (E_RNA) where: Base-Base interactions energy: -465.186 where: short stacking energy: -190.484 Base-Backbone interact. energy: 0.762 local terms energy: -193.271559 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -602.443308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.443308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763851 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -175.860 Base-Backbone interact. energy: -1.947 local terms energy: -171.619673 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -45.719 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: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -600.751731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.703533 (E_RNA) where: Base-Base interactions energy: -410.347 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.718 local terms energy: -190.637916 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -571.760142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221793 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -167.214 Base-Backbone interact. energy: -1.379 local terms energy: -160.614945 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.462 (S_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: 320 Temperature: 0.900000 Total energy: -754.886653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.886653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.134912 (E_RNA) where: Base-Base interactions energy: -530.697 where: short stacking energy: -222.760 Base-Backbone interact. energy: -1.059 local terms energy: -223.379402 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -56.948 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -745.690994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.690994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.003806 (E_RNA) where: Base-Base interactions energy: -530.966 where: short stacking energy: -207.999 Base-Backbone interact. energy: 2.675 local terms energy: -217.712780 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -59.120 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: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -739.329575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.329575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.484421 (E_RNA) where: Base-Base interactions energy: -535.609 where: short stacking energy: -227.850 Base-Backbone interact. energy: -1.103 local terms energy: -202.772595 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -59.799 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: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -700.774092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.774092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.209543 (E_RNA) where: Base-Base interactions energy: -488.812 where: short stacking energy: -209.665 Base-Backbone interact. energy: -1.962 local terms energy: -210.435084 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -679.904373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.904373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.477677 (E_RNA) where: Base-Base interactions energy: -490.982 where: short stacking energy: -200.781 Base-Backbone interact. energy: -0.278 local terms energy: -190.218238 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -667.305651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.305651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.370496 (E_RNA) where: Base-Base interactions energy: -471.201 where: short stacking energy: -177.962 Base-Backbone interact. energy: 1.142 local terms energy: -198.311491 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 1.065 (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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -655.567914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.567914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.362046 (E_RNA) where: Base-Base interactions energy: -459.843 where: short stacking energy: -187.468 Base-Backbone interact. energy: -2.068 local terms energy: -194.451026 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -610.970150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.970150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.434558 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -180.806 Base-Backbone interact. energy: -0.507 local terms energy: -172.989470 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 1.464 (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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -608.225346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.225346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732970 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -165.031 Base-Backbone interact. energy: -1.149 local terms energy: -175.748283 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -581.665845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.665845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057054 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -166.050 Base-Backbone interact. energy: 0.121 local terms energy: -168.484224 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -43.045 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -760.597198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.597198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.103501 (E_RNA) where: Base-Base interactions energy: -530.555 where: short stacking energy: -230.541 Base-Backbone interact. energy: -0.963 local terms energy: -229.585888 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -65.748 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -768.385097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.385097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.397430 (E_RNA) where: Base-Base interactions energy: -543.948 where: short stacking energy: -218.991 Base-Backbone interact. energy: -1.452 local terms energy: -223.997876 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 1.012 (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: 321 Temperature: 1.000000 Total energy: -746.393737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.393737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.129234 (E_RNA) where: Base-Base interactions energy: -509.639 where: short stacking energy: -226.755 Base-Backbone interact. energy: 0.905 local terms energy: -238.395487 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -711.226279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.226279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.425645 (E_RNA) where: Base-Base interactions energy: -496.092 where: short stacking energy: -211.818 Base-Backbone interact. energy: -0.537 local terms energy: -214.796601 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -59.504 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: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -691.963791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.963791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.018181 (E_RNA) where: Base-Base interactions energy: -489.952 where: short stacking energy: -196.630 Base-Backbone interact. energy: -0.657 local terms energy: -201.409008 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -57.983 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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -704.967856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.967856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.397356 (E_RNA) where: Base-Base interactions energy: -494.308 where: short stacking energy: -211.040 Base-Backbone interact. energy: -1.647 local terms energy: -210.442063 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -648.396967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.396967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.124761 (E_RNA) where: Base-Base interactions energy: -447.268 where: short stacking energy: -188.520 Base-Backbone interact. energy: -1.694 local terms energy: -201.162538 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -656.725923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.725923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.109224 (E_RNA) where: Base-Base interactions energy: -471.454 where: short stacking energy: -195.602 Base-Backbone interact. energy: -1.670 local terms energy: -183.984634 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -613.892794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.892794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.662072 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.362 local terms energy: -190.238094 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -53.549 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -589.794714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490690 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.949 local terms energy: -169.372462 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -763.420357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.420357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.816405 (E_RNA) where: Base-Base interactions energy: -545.060 where: short stacking energy: -235.983 Base-Backbone interact. energy: -2.073 local terms energy: -217.684356 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -730.302008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.302008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.714061 (E_RNA) where: Base-Base interactions energy: -511.578 where: short stacking energy: -220.206 Base-Backbone interact. energy: -1.523 local terms energy: -217.612736 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -60.008 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: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -730.713875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.713875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.195079 (E_RNA) where: Base-Base interactions energy: -511.664 where: short stacking energy: -222.817 Base-Backbone interact. energy: -2.571 local terms energy: -216.959776 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -58.894 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: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -723.073062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.073062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.161155 (E_RNA) where: Base-Base interactions energy: -506.350 where: short stacking energy: -216.323 Base-Backbone interact. energy: -0.521 local terms energy: -216.289615 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -60.936 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: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -675.657427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.657427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.963876 (E_RNA) where: Base-Base interactions energy: -478.545 where: short stacking energy: -188.268 Base-Backbone interact. energy: 0.136 local terms energy: -197.554593 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -43.769 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: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -658.761286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.761286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.995994 (E_RNA) where: Base-Base interactions energy: -458.858 where: short stacking energy: -208.249 Base-Backbone interact. energy: 1.104 local terms energy: -202.241616 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -645.633633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.633633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.054389 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -188.432 Base-Backbone interact. energy: 2.145 local terms energy: -208.061172 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -49.723 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: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -645.873823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.873823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.289930 (E_RNA) where: Base-Base interactions energy: -462.198 where: short stacking energy: -192.463 Base-Backbone interact. energy: -0.294 local terms energy: -183.798715 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -53.482 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -603.496149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.496149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.328980 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -173.837 Base-Backbone interact. energy: -2.558 local terms energy: -162.144349 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -551.698838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.698838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.603849 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -170.671 Base-Backbone interact. energy: -1.598 local terms energy: -152.677352 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -767.970326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.970326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.297063 (E_RNA) where: Base-Base interactions energy: -549.789 where: short stacking energy: -236.762 Base-Backbone interact. energy: -0.915 local terms energy: -218.592773 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -743.121491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.121491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.347360 (E_RNA) where: Base-Base interactions energy: -518.836 where: short stacking energy: -217.884 Base-Backbone interact. energy: -1.184 local terms energy: -223.327414 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -55.057 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -742.936914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.936914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.259483 (E_RNA) where: Base-Base interactions energy: -527.418 where: short stacking energy: -216.425 Base-Backbone interact. energy: -0.378 local terms energy: -215.463327 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -692.931642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.931642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.957305 (E_RNA) where: Base-Base interactions energy: -480.568 where: short stacking energy: -206.282 Base-Backbone interact. energy: -0.432 local terms energy: -213.957480 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -681.120624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.120624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.844521 (E_RNA) where: Base-Base interactions energy: -483.630 where: short stacking energy: -204.513 Base-Backbone interact. energy: -0.906 local terms energy: -197.309120 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -655.773553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.773553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.706876 (E_RNA) where: Base-Base interactions energy: -460.497 where: short stacking energy: -190.454 Base-Backbone interact. energy: -0.738 local terms energy: -195.471171 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -626.845940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.845940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.217229 (E_RNA) where: Base-Base interactions energy: -455.045 where: short stacking energy: -179.588 Base-Backbone interact. energy: -2.615 local terms energy: -169.557464 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -662.418135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.418135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.033558 (E_RNA) where: Base-Base interactions energy: -465.328 where: short stacking energy: -180.987 Base-Backbone interact. energy: -2.018 local terms energy: -195.687895 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -612.141378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.141378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.654663 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -177.517 Base-Backbone interact. energy: -0.818 local terms energy: -182.190695 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -561.825999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.825999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611228 (E_RNA) where: Base-Base interactions energy: -389.823 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.476 local terms energy: -175.312130 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 3.785 (S_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: 324 Temperature: 0.900000 Total energy: -761.695661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.695661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.843252 (E_RNA) where: Base-Base interactions energy: -537.100 where: short stacking energy: -228.851 Base-Backbone interact. energy: -0.766 local terms energy: -224.977363 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -766.995085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.995085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.461045 (E_RNA) where: Base-Base interactions energy: -545.904 where: short stacking energy: -235.753 Base-Backbone interact. energy: -0.015 local terms energy: -222.542098 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -64.569 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -744.752487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.752487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.368608 (E_RNA) where: Base-Base interactions energy: -529.660 where: short stacking energy: -223.925 Base-Backbone interact. energy: -1.660 local terms energy: -214.048942 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -707.530982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.530982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.811388 (E_RNA) where: Base-Base interactions energy: -503.659 where: short stacking energy: -207.502 Base-Backbone interact. energy: -0.771 local terms energy: -203.381437 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -54.767 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -693.947121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.947121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.452612 (E_RNA) where: Base-Base interactions energy: -497.842 where: short stacking energy: -200.006 Base-Backbone interact. energy: -1.970 local terms energy: -194.640740 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.505 (S_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: 324 Temperature: 1.150000 Total energy: -678.882681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.882681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.325686 (E_RNA) where: Base-Base interactions energy: -482.011 where: short stacking energy: -184.975 Base-Backbone interact. energy: -0.159 local terms energy: -197.155549 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -642.205723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.205723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.408837 (E_RNA) where: Base-Base interactions energy: -459.442 where: short stacking energy: -185.910 Base-Backbone interact. energy: -0.318 local terms energy: -182.649358 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.296 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: 324 Temperature: 1.250000 Total energy: -616.784492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.784492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.613374 (E_RNA) where: Base-Base interactions energy: -426.917 where: short stacking energy: -178.324 Base-Backbone interact. energy: 1.489 local terms energy: -192.184947 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -43.332 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: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -594.043733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.043733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.824303 (E_RNA) where: Base-Base interactions energy: -426.277 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.367 local terms energy: -168.179767 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -535.096290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.096290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.050289 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -162.303 Base-Backbone interact. energy: -1.459 local terms energy: -136.364083 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -758.632323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.632323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.820927 (E_RNA) where: Base-Base interactions energy: -538.568 where: short stacking energy: -232.561 Base-Backbone interact. energy: -2.552 local terms energy: -217.700989 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -54.386 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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -748.924032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.924032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.297177 (E_RNA) where: Base-Base interactions energy: -525.093 where: short stacking energy: -226.202 Base-Backbone interact. energy: -1.320 local terms energy: -223.884819 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 1.373 (S_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: 325 Temperature: 1.000000 Total energy: -722.543136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.543136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.547936 (E_RNA) where: Base-Base interactions energy: -514.899 where: short stacking energy: -228.262 Base-Backbone interact. energy: -1.457 local terms energy: -208.192452 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -62.244 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -709.188355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.188355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.425852 (E_RNA) where: Base-Base interactions energy: -500.502 where: short stacking energy: -208.994 Base-Backbone interact. energy: -2.602 local terms energy: -206.322009 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -55.371 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: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -687.889449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.889449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.237327 (E_RNA) where: Base-Base interactions energy: -486.867 where: short stacking energy: -203.078 Base-Backbone interact. energy: -1.589 local terms energy: -199.780793 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -56.364 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -656.851355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.851355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.505234 (E_RNA) where: Base-Base interactions energy: -460.328 where: short stacking energy: -199.504 Base-Backbone interact. energy: -0.564 local terms energy: -196.613849 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -55.132 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -654.093526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.093526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.069326 (E_RNA) where: Base-Base interactions energy: -446.935 where: short stacking energy: -177.949 Base-Backbone interact. energy: 0.118 local terms energy: -208.252117 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -618.920197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.920197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.221381 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -174.490 Base-Backbone interact. energy: 0.478 local terms energy: -194.822281 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -607.732640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.732640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749036 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -179.154 Base-Backbone interact. energy: -0.230 local terms energy: -179.895893 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -549.376614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.376614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904532 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -154.860 Base-Backbone interact. energy: 3.007 local terms energy: -152.123291 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -766.836952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.836952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.998078 (E_RNA) where: Base-Base interactions energy: -536.889 where: short stacking energy: -219.493 Base-Backbone interact. energy: -1.173 local terms energy: -229.935785 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -733.505972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.505972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.679206 (E_RNA) where: Base-Base interactions energy: -519.514 where: short stacking energy: -199.810 Base-Backbone interact. energy: -1.710 local terms energy: -212.455144 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -47.036 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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -745.831523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.831523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.128621 (E_RNA) where: Base-Base interactions energy: -518.481 where: short stacking energy: -215.415 Base-Backbone interact. energy: -0.631 local terms energy: -227.016321 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -58.888 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -709.305684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.305684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.318532 (E_RNA) where: Base-Base interactions energy: -491.221 where: short stacking energy: -220.304 Base-Backbone interact. energy: -1.515 local terms energy: -217.582610 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -667.469902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.469902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.403025 (E_RNA) where: Base-Base interactions energy: -460.336 where: short stacking energy: -199.241 Base-Backbone interact. energy: 0.192 local terms energy: -208.258482 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -673.795564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.795564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.051123 (E_RNA) where: Base-Base interactions energy: -473.066 where: short stacking energy: -188.361 Base-Backbone interact. energy: -2.587 local terms energy: -198.399036 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.206 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -680.061089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.061089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.136889 (E_RNA) where: Base-Base interactions energy: -461.107 where: short stacking energy: -193.717 Base-Backbone interact. energy: -1.835 local terms energy: -217.194353 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -54.475 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: 326 Temperature: 1.250000 Total energy: -617.481311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.481311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.793451 (E_RNA) where: Base-Base interactions energy: -451.804 where: short stacking energy: -185.308 Base-Backbone interact. energy: 0.148 local terms energy: -166.137269 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -45.812 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: 326 Temperature: 1.300000 Total energy: -571.282740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.282740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050341 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -180.359 Base-Backbone interact. energy: -0.762 local terms energy: -149.996675 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -561.308221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.308221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.154421 (E_RNA) where: Base-Base interactions energy: -403.535 where: short stacking energy: -163.580 Base-Backbone interact. energy: 0.004 local terms energy: -158.622928 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.846 (S_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: 327 Temperature: 0.900000 Total energy: -770.225644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.225644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.254630 (E_RNA) where: Base-Base interactions energy: -547.339 where: short stacking energy: -226.783 Base-Backbone interact. energy: -0.439 local terms energy: -223.476428 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: 1.029 (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: 327 Temperature: 0.950000 Total energy: -757.392870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.392870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.108308 (E_RNA) where: Base-Base interactions energy: -527.433 where: short stacking energy: -225.196 Base-Backbone interact. energy: -0.771 local terms energy: -231.904315 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -64.863 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -741.889419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.889419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.296357 (E_RNA) where: Base-Base interactions energy: -538.645 where: short stacking energy: -228.033 Base-Backbone interact. energy: -0.716 local terms energy: -202.935733 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -53.035 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: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -694.516861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.516861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.726405 (E_RNA) where: Base-Base interactions energy: -481.693 where: short stacking energy: -197.280 Base-Backbone interact. energy: -1.175 local terms energy: -211.858372 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -55.116 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -690.372099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.372099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.963031 (E_RNA) where: Base-Base interactions energy: -493.212 where: short stacking energy: -201.433 Base-Backbone interact. energy: -1.197 local terms energy: -196.554355 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.771 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: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -684.210890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.210890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.528204 (E_RNA) where: Base-Base interactions energy: -487.439 where: short stacking energy: -181.096 Base-Backbone interact. energy: -1.344 local terms energy: -195.745025 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -47.395 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -646.220309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.220309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.543777 (E_RNA) where: Base-Base interactions energy: -449.624 where: short stacking energy: -185.087 Base-Backbone interact. energy: -0.727 local terms energy: -197.193104 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -620.210150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.210150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.021560 (E_RNA) where: Base-Base interactions energy: -437.364 where: short stacking energy: -180.635 Base-Backbone interact. energy: -0.821 local terms energy: -182.836943 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -574.358016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.358016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.055473 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -161.293 Base-Backbone interact. energy: -2.017 local terms energy: -153.759143 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -596.977535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.977535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.761543 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.446 local terms energy: -168.757502 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -769.330956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.330956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.182958 (E_RNA) where: Base-Base interactions energy: -546.133 where: short stacking energy: -220.486 Base-Backbone interact. energy: -1.419 local terms energy: -222.630786 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -759.948606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.948606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.374953 (E_RNA) where: Base-Base interactions energy: -543.017 where: short stacking energy: -232.553 Base-Backbone interact. energy: -0.710 local terms energy: -219.647610 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -728.663865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.663865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.972404 (E_RNA) where: Base-Base interactions energy: -518.015 where: short stacking energy: -212.284 Base-Backbone interact. energy: -1.074 local terms energy: -209.883399 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -52.876 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -693.720408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.720408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.972052 (E_RNA) where: Base-Base interactions energy: -481.045 where: short stacking energy: -205.279 Base-Backbone interact. energy: -1.752 local terms energy: -211.174893 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -57.855 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -693.511246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.511246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.706646 (E_RNA) where: Base-Base interactions energy: -499.735 where: short stacking energy: -188.736 Base-Backbone interact. energy: -0.493 local terms energy: -193.479347 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.333 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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -681.044555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.044555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.846459 (E_RNA) where: Base-Base interactions energy: -476.952 where: short stacking energy: -204.933 Base-Backbone interact. energy: -2.696 local terms energy: -202.198689 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.802 (S_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: 328 Temperature: 1.200000 Total energy: -648.789893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.789893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.526035 (E_RNA) where: Base-Base interactions energy: -450.499 where: short stacking energy: -199.967 Base-Backbone interact. energy: -1.178 local terms energy: -197.848790 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -635.065253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.065253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.901710 (E_RNA) where: Base-Base interactions energy: -469.852 where: short stacking energy: -195.976 Base-Backbone interact. energy: -0.904 local terms energy: -165.145967 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -619.325978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.325978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.338640 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -198.066 Base-Backbone interact. energy: -0.015 local terms energy: -182.455000 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -585.164088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.164088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499071 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -164.944 Base-Backbone interact. energy: -1.810 local terms energy: -158.580036 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -40.974 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: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -771.587621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.587621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.851769 (E_RNA) where: Base-Base interactions energy: -543.087 where: short stacking energy: -219.051 Base-Backbone interact. energy: -3.888 local terms energy: -224.876525 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -54.430 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: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -756.836794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.836794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.275642 (E_RNA) where: Base-Base interactions energy: -534.310 where: short stacking energy: -225.003 Base-Backbone interact. energy: -0.535 local terms energy: -222.431036 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -734.516767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.516767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.894748 (E_RNA) where: Base-Base interactions energy: -522.600 where: short stacking energy: -221.850 Base-Backbone interact. energy: -1.967 local terms energy: -210.327718 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -57.428 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -706.153977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.153977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.355279 (E_RNA) where: Base-Base interactions energy: -510.741 where: short stacking energy: -202.869 Base-Backbone interact. energy: -0.450 local terms energy: -195.163841 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -48.663 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: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -690.442039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.442039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.580347 (E_RNA) where: Base-Base interactions energy: -481.238 where: short stacking energy: -194.256 Base-Backbone interact. energy: -2.681 local terms energy: -208.661354 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -669.461619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.461619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.863138 (E_RNA) where: Base-Base interactions energy: -463.190 where: short stacking energy: -189.962 Base-Backbone interact. energy: -0.391 local terms energy: -208.282109 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -54.542 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -660.823613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.823613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.051758 (E_RNA) where: Base-Base interactions energy: -473.123 where: short stacking energy: -202.727 Base-Backbone interact. energy: -0.574 local terms energy: -188.354336 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -648.578542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.578542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.230734 (E_RNA) where: Base-Base interactions energy: -463.388 where: short stacking energy: -191.766 Base-Backbone interact. energy: -2.090 local terms energy: -183.753183 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -618.212774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.212774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.923490 (E_RNA) where: Base-Base interactions energy: -453.900 where: short stacking energy: -182.757 Base-Backbone interact. energy: -0.582 local terms energy: -164.441311 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -587.684055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355796 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -164.879 Base-Backbone interact. energy: 0.242 local terms energy: -165.090224 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.672 (S_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: 330 Temperature: 0.900000 Total energy: -765.279930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.279930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.630687 (E_RNA) where: Base-Base interactions energy: -534.037 where: short stacking energy: -230.818 Base-Backbone interact. energy: -1.915 local terms energy: -229.679448 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -61.163 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: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -753.121515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.121515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.837299 (E_RNA) where: Base-Base interactions energy: -530.950 where: short stacking energy: -223.935 Base-Backbone interact. energy: -1.227 local terms energy: -221.660095 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -737.288019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.288019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.215582 (E_RNA) where: Base-Base interactions energy: -523.020 where: short stacking energy: -225.906 Base-Backbone interact. energy: -1.017 local terms energy: -217.178779 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -66.218 Dist. restrs. and SS energy: 3.928 (S_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: 330 Temperature: 1.050000 Total energy: -705.461022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.461022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.780841 (E_RNA) where: Base-Base interactions energy: -497.266 where: short stacking energy: -219.468 Base-Backbone interact. energy: -0.371 local terms energy: -208.144093 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -64.229 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: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -677.987573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.987573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.099821 (E_RNA) where: Base-Base interactions energy: -477.167 where: short stacking energy: -194.577 Base-Backbone interact. energy: -1.034 local terms energy: -203.899487 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 4.112 (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: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -690.027765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.027765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.193818 (E_RNA) where: Base-Base interactions energy: -501.577 where: short stacking energy: -209.545 Base-Backbone interact. energy: -2.217 local terms energy: -186.400013 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -52.731 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -649.939845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.939845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.653650 (E_RNA) where: Base-Base interactions energy: -468.437 where: short stacking energy: -192.066 Base-Backbone interact. energy: -1.685 local terms energy: -180.532132 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -647.633668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.633668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.356693 (E_RNA) where: Base-Base interactions energy: -473.246 where: short stacking energy: -190.643 Base-Backbone interact. energy: -0.833 local terms energy: -174.277939 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -55.742 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -602.380307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.380307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056533 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -176.824 Base-Backbone interact. energy: -1.374 local terms energy: -163.647612 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -558.899603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.899603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509042 (E_RNA) where: Base-Base interactions energy: -411.730 where: short stacking energy: -179.189 Base-Backbone interact. energy: -0.681 local terms energy: -148.098790 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -796.060338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.060338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.251486 (E_RNA) where: Base-Base interactions energy: -561.983 where: short stacking energy: -243.592 Base-Backbone interact. energy: -1.914 local terms energy: -232.353834 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -64.660 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: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -758.682166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.682166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.292146 (E_RNA) where: Base-Base interactions energy: -536.166 where: short stacking energy: -218.962 Base-Backbone interact. energy: -0.981 local terms energy: -222.145487 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -59.180 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -743.149108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.149108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.436186 (E_RNA) where: Base-Base interactions energy: -531.443 where: short stacking energy: -219.772 Base-Backbone interact. energy: -0.557 local terms energy: -214.436505 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -58.245 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -718.649086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.649086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.531085 (E_RNA) where: Base-Base interactions energy: -506.535 where: short stacking energy: -220.348 Base-Backbone interact. energy: -0.689 local terms energy: -215.306734 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -66.356 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -687.077027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.077027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.067916 (E_RNA) where: Base-Base interactions energy: -481.302 where: short stacking energy: -202.228 Base-Backbone interact. energy: -0.203 local terms energy: -206.562775 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. 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: -664.888053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.888053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.171434 (E_RNA) where: Base-Base interactions energy: -470.056 where: short stacking energy: -186.272 Base-Backbone interact. energy: -0.649 local terms energy: -194.466248 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -48.162 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -657.854493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.854493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.132415 (E_RNA) where: Base-Base interactions energy: -460.378 where: short stacking energy: -209.912 Base-Backbone interact. energy: -1.213 local terms energy: -197.541364 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -56.480 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -630.033405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.033405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.700611 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -187.365 Base-Backbone interact. energy: -0.364 local terms energy: -193.427315 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -597.483014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593202 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -179.588 Base-Backbone interact. energy: 1.472 local terms energy: -169.254160 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -43.980 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: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -578.593579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.593579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.227432 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -166.455 Base-Backbone interact. energy: 0.223 local terms energy: -155.498334 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -767.380647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.380647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.062618 (E_RNA) where: Base-Base interactions energy: -532.080 where: short stacking energy: -220.209 Base-Backbone interact. energy: -0.359 local terms energy: -235.623161 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -61.847 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -763.767163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.767163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.383146 (E_RNA) where: Base-Base interactions energy: -541.012 where: short stacking energy: -227.249 Base-Backbone interact. energy: -2.351 local terms energy: -221.019999 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -36.613 tors. eta vs tors. theta energy: -64.820 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -725.937181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.937181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.280040 (E_RNA) where: Base-Base interactions energy: -516.312 where: short stacking energy: -220.093 Base-Backbone interact. energy: -0.579 local terms energy: -209.388432 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -64.143 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: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -708.841794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.841794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.896215 (E_RNA) where: Base-Base interactions energy: -511.266 where: short stacking energy: -213.024 Base-Backbone interact. energy: -0.702 local terms energy: -196.927960 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -54.964 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: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -706.141165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.141165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.356669 (E_RNA) where: Base-Base interactions energy: -498.615 where: short stacking energy: -223.178 Base-Backbone interact. energy: 0.806 local terms energy: -208.547254 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -64.161 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: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -661.032818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.032818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.623629 (E_RNA) where: Base-Base interactions energy: -448.899 where: short stacking energy: -179.085 Base-Backbone interact. energy: -2.520 local terms energy: -210.204647 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -49.078 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -649.840938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.840938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.495765 (E_RNA) where: Base-Base interactions energy: -462.903 where: short stacking energy: -213.258 Base-Backbone interact. energy: 0.784 local terms energy: -188.376857 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -55.486 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -626.791675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.791675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.153983 (E_RNA) where: Base-Base interactions energy: -444.151 where: short stacking energy: -171.344 Base-Backbone interact. energy: -1.342 local terms energy: -181.660555 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -581.143103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.143103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.356244 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -167.156 Base-Backbone interact. energy: -2.899 local terms energy: -158.542655 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -40.263 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: 332 Temperature: 1.350000 Total energy: -620.552937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.552937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.916208 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -187.840 Base-Backbone interact. energy: 1.415 local terms energy: -177.695615 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -775.450887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.450887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.557188 (E_RNA) where: Base-Base interactions energy: -547.943 where: short stacking energy: -227.184 Base-Backbone interact. energy: -1.324 local terms energy: -226.291023 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -65.607 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -753.914698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.914698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.281761 (E_RNA) where: Base-Base interactions energy: -528.363 where: short stacking energy: -219.384 Base-Backbone interact. energy: -2.448 local terms energy: -223.470905 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -65.702 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -749.073173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.073173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.742568 (E_RNA) where: Base-Base interactions energy: -524.912 where: short stacking energy: -219.136 Base-Backbone interact. energy: -1.321 local terms energy: -223.509610 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -686.026817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.026817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.580850 (E_RNA) where: Base-Base interactions energy: -487.242 where: short stacking energy: -188.959 Base-Backbone interact. energy: -3.065 local terms energy: -196.273894 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -688.381053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.381053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.852651 (E_RNA) where: Base-Base interactions energy: -481.737 where: short stacking energy: -195.627 Base-Backbone interact. energy: -0.819 local terms energy: -206.297128 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -59.771 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -637.057008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.057008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.297352 (E_RNA) where: Base-Base interactions energy: -454.600 where: short stacking energy: -187.528 Base-Backbone interact. energy: -0.510 local terms energy: -182.187285 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -43.914 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -643.897306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.897306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.118906 (E_RNA) where: Base-Base interactions energy: -459.009 where: short stacking energy: -184.290 Base-Backbone interact. energy: -1.437 local terms energy: -183.673417 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -48.345 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -634.074832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.074832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.486031 (E_RNA) where: Base-Base interactions energy: -453.693 where: short stacking energy: -179.912 Base-Backbone interact. energy: 0.244 local terms energy: -182.036585 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -597.854204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.854204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313184 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -157.277 Base-Backbone interact. energy: -1.278 local terms energy: -176.796302 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -582.820270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.237492 (E_RNA) where: Base-Base interactions energy: -417.941 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.533 local terms energy: -164.763390 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -43.290 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -792.689162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.689162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.743398 (E_RNA) where: Base-Base interactions energy: -560.551 where: short stacking energy: -229.702 Base-Backbone interact. energy: -0.330 local terms energy: -231.862674 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -63.476 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: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -749.029664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.029664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.805157 (E_RNA) where: Base-Base interactions energy: -523.414 where: short stacking energy: -232.173 Base-Backbone interact. energy: -0.193 local terms energy: -228.198310 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -745.214430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.214430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.420910 (E_RNA) where: Base-Base interactions energy: -539.038 where: short stacking energy: -229.884 Base-Backbone interact. energy: -0.910 local terms energy: -206.472450 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -55.929 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -702.409784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.409784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.676627 (E_RNA) where: Base-Base interactions energy: -503.693 where: short stacking energy: -213.337 Base-Backbone interact. energy: -0.798 local terms energy: -198.185418 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -58.034 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -670.487800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.487800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.889460 (E_RNA) where: Base-Base interactions energy: -472.749 where: short stacking energy: -210.008 Base-Backbone interact. energy: -1.448 local terms energy: -196.692420 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -51.716 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -701.991616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.991616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.207700 (E_RNA) where: Base-Base interactions energy: -496.351 where: short stacking energy: -200.018 Base-Backbone interact. energy: -1.151 local terms energy: -204.705561 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -55.647 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -638.060988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.060988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.361403 (E_RNA) where: Base-Base interactions energy: -449.845 where: short stacking energy: -193.016 Base-Backbone interact. energy: -0.193 local terms energy: -188.323322 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -50.492 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: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -629.789085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.789085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.192570 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.261 local terms energy: -200.071231 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -609.595252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.595252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.592467 (E_RNA) where: Base-Base interactions energy: -445.538 where: short stacking energy: -188.928 Base-Backbone interact. energy: -0.762 local terms energy: -164.292441 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -605.132889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.856765 (E_RNA) where: Base-Base interactions energy: -447.799 where: short stacking energy: -183.629 Base-Backbone interact. energy: -0.433 local terms energy: -158.625108 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -786.747090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.747090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.399337 (E_RNA) where: Base-Base interactions energy: -552.728 where: short stacking energy: -237.827 Base-Backbone interact. energy: -0.218 local terms energy: -234.453595 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -59.742 Dist. restrs. and SS energy: 0.652 (S_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: 335 Temperature: 0.950000 Total energy: -739.150035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.150035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.411399 (E_RNA) where: Base-Base interactions energy: -517.576 where: short stacking energy: -221.326 Base-Backbone interact. energy: -0.789 local terms energy: -221.046717 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -62.671 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -735.587746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.587746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.731973 (E_RNA) where: Base-Base interactions energy: -528.713 where: short stacking energy: -221.389 Base-Backbone interact. energy: 0.771 local terms energy: -208.789470 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -704.168952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.168952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.471827 (E_RNA) where: Base-Base interactions energy: -497.239 where: short stacking energy: -212.466 Base-Backbone interact. energy: -0.523 local terms energy: -206.709626 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -57.714 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -672.643677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.643677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.925592 (E_RNA) where: Base-Base interactions energy: -480.276 where: short stacking energy: -199.513 Base-Backbone interact. energy: -0.745 local terms energy: -191.905231 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -44.551 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: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -670.352762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.352762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.150459 (E_RNA) where: Base-Base interactions energy: -477.667 where: short stacking energy: -190.352 Base-Backbone interact. energy: -0.514 local terms energy: -192.970115 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.798 (S_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: 335 Temperature: 1.200000 Total energy: -659.841881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.841881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.308576 (E_RNA) where: Base-Base interactions energy: -470.686 where: short stacking energy: -200.552 Base-Backbone interact. energy: 0.183 local terms energy: -189.805165 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -56.207 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: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -624.534624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.534624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.535054 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -184.759 Base-Backbone interact. energy: -2.288 local terms energy: -195.769694 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -624.001511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.001511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.480044 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -186.296 Base-Backbone interact. energy: 0.117 local terms energy: -180.913405 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -592.139838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.763529 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -183.304 Base-Backbone interact. energy: -0.239 local terms energy: -168.466288 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.624 (S_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: -761.142001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.142001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.582068 (E_RNA) where: Base-Base interactions energy: -520.922 where: short stacking energy: -225.032 Base-Backbone interact. energy: -2.029 local terms energy: -238.631339 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -762.044713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.044713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.379650 (E_RNA) where: Base-Base interactions energy: -538.344 where: short stacking energy: -220.779 Base-Backbone interact. energy: -1.618 local terms energy: -222.417558 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -53.737 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: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -702.024243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.024243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.772861 (E_RNA) where: Base-Base interactions energy: -487.689 where: short stacking energy: -213.639 Base-Backbone interact. energy: -1.820 local terms energy: -213.264052 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -739.939603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.939603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.742512 (E_RNA) where: Base-Base interactions energy: -521.684 where: short stacking energy: -230.606 Base-Backbone interact. energy: -0.653 local terms energy: -218.405378 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: 0.803 (S_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: 336 Temperature: 1.100000 Total energy: -698.980403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.980403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.943377 (E_RNA) where: Base-Base interactions energy: -489.336 where: short stacking energy: -204.292 Base-Backbone interact. energy: -1.185 local terms energy: -209.422532 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -675.625611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.625611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.470425 (E_RNA) where: Base-Base interactions energy: -483.508 where: short stacking energy: -188.633 Base-Backbone interact. energy: -1.633 local terms energy: -191.329418 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -670.051739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.051739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.179220 (E_RNA) where: Base-Base interactions energy: -475.125 where: short stacking energy: -220.272 Base-Backbone interact. energy: -0.085 local terms energy: -195.969434 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -617.651872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.651872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.141919 (E_RNA) where: Base-Base interactions energy: -428.399 where: short stacking energy: -177.645 Base-Backbone interact. energy: -1.376 local terms energy: -188.367589 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -585.385396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.385396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.153525 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -177.135 Base-Backbone interact. energy: -2.007 local terms energy: -159.744695 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -589.655018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.083717 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -165.151 Base-Backbone interact. energy: 1.689 local terms energy: -171.575354 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -40.594 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: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -770.461302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.461302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.556901 (E_RNA) where: Base-Base interactions energy: -521.359 where: short stacking energy: -230.087 Base-Backbone interact. energy: -3.580 local terms energy: -245.617854 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -69.916 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: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -763.635879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.635879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.065416 (E_RNA) where: Base-Base interactions energy: -537.518 where: short stacking energy: -218.821 Base-Backbone interact. energy: -0.617 local terms energy: -225.930601 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -691.671250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.671250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.789863 (E_RNA) where: Base-Base interactions energy: -495.262 where: short stacking energy: -202.223 Base-Backbone interact. energy: 1.267 local terms energy: -197.794250 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -48.572 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: 337 Temperature: 1.050000 Total energy: -725.525095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.525095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.341735 (E_RNA) where: Base-Base interactions energy: -515.066 where: short stacking energy: -217.129 Base-Backbone interact. energy: 0.254 local terms energy: -212.529557 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -682.574578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.574578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.156520 (E_RNA) where: Base-Base interactions energy: -483.891 where: short stacking energy: -206.324 Base-Backbone interact. energy: 1.295 local terms energy: -200.560523 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -668.171916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.171916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.629077 (E_RNA) where: Base-Base interactions energy: -476.122 where: short stacking energy: -203.323 Base-Backbone interact. energy: -0.470 local terms energy: -195.037891 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -656.564632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.564632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.783886 (E_RNA) where: Base-Base interactions energy: -467.895 where: short stacking energy: -198.781 Base-Backbone interact. energy: -2.020 local terms energy: -186.869002 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -50.360 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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -612.354988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.354988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.491192 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -179.715 Base-Backbone interact. energy: -1.383 local terms energy: -179.214434 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -551.540399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.540399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.756256 (E_RNA) where: Base-Base interactions energy: -387.488 where: short stacking energy: -155.097 Base-Backbone interact. energy: 1.057 local terms energy: -166.324891 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -588.226436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966936 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -186.439 Base-Backbone interact. energy: -0.514 local terms energy: -144.685096 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.741 (S_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: -762.820838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.820838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.911643 (E_RNA) where: Base-Base interactions energy: -532.563 where: short stacking energy: -228.255 Base-Backbone interact. energy: -0.358 local terms energy: -229.990438 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -64.777 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -761.059821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.059821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.385914 (E_RNA) where: Base-Base interactions energy: -528.389 where: short stacking energy: -225.930 Base-Backbone interact. energy: -2.257 local terms energy: -232.740562 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -735.606146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.606146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.760922 (E_RNA) where: Base-Base interactions energy: -531.417 where: short stacking energy: -216.287 Base-Backbone interact. energy: -0.295 local terms energy: -205.048724 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -686.407445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.407445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.047261 (E_RNA) where: Base-Base interactions energy: -476.717 where: short stacking energy: -207.754 Base-Backbone interact. energy: -1.847 local terms energy: -208.482676 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 0.640 (S_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: 338 Temperature: 1.100000 Total energy: -670.371146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.371146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.997319 (E_RNA) where: Base-Base interactions energy: -475.044 where: short stacking energy: -212.661 Base-Backbone interact. energy: -0.316 local terms energy: -195.637047 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -56.058 Dist. restrs. and SS energy: 0.626 (S_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: 338 Temperature: 1.150000 Total energy: -686.009914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.009914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.192460 (E_RNA) where: Base-Base interactions energy: -485.108 where: short stacking energy: -206.332 Base-Backbone interact. energy: -1.497 local terms energy: -202.587082 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: 3.183 (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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -634.933257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.933257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.564782 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.311 local terms energy: -199.189156 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -625.191441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.191441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.061313 (E_RNA) where: Base-Base interactions energy: -438.739 where: short stacking energy: -177.340 Base-Backbone interact. energy: -1.304 local terms energy: -186.018770 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -594.251013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.251013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.937164 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -182.899 Base-Backbone interact. energy: 0.051 local terms energy: -167.084430 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -547.278276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.278276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.438350 (E_RNA) where: Base-Base interactions energy: -376.020 where: short stacking energy: -161.337 Base-Backbone interact. energy: -1.291 local terms energy: -172.128193 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -786.471059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.471059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.818649 (E_RNA) where: Base-Base interactions energy: -554.349 where: short stacking energy: -252.057 Base-Backbone interact. energy: -0.863 local terms energy: -231.606510 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -66.750 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -771.406185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.406185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.777017 (E_RNA) where: Base-Base interactions energy: -532.325 where: short stacking energy: -228.792 Base-Backbone interact. energy: -0.603 local terms energy: -238.848899 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -65.388 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -748.614297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.614297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.142184 (E_RNA) where: Base-Base interactions energy: -528.875 where: short stacking energy: -214.402 Base-Backbone interact. energy: -1.594 local terms energy: -219.673368 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -702.273703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.273703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.894174 (E_RNA) where: Base-Base interactions energy: -490.490 where: short stacking energy: -201.621 Base-Backbone interact. energy: -0.579 local terms energy: -211.824596 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -54.451 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -655.164701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.164701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.813683 (E_RNA) where: Base-Base interactions energy: -470.726 where: short stacking energy: -178.452 Base-Backbone interact. energy: 0.106 local terms energy: -185.193089 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -690.506815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.506815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.135440 (E_RNA) where: Base-Base interactions energy: -480.989 where: short stacking energy: -200.909 Base-Backbone interact. energy: -1.334 local terms energy: -208.811584 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -670.919547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.919547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.578728 (E_RNA) where: Base-Base interactions energy: -482.354 where: short stacking energy: -216.786 Base-Backbone interact. energy: -1.438 local terms energy: -187.786734 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -626.963157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.963157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.393302 (E_RNA) where: Base-Base interactions energy: -446.254 where: short stacking energy: -187.753 Base-Backbone interact. energy: -0.201 local terms energy: -180.938718 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -50.962 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -618.044536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.044536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.839688 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -174.627 Base-Backbone interact. energy: -0.802 local terms energy: -177.684862 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -572.925962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733108 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -170.906 Base-Backbone interact. energy: 0.274 local terms energy: -150.229673 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -782.028820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.028820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.423998 (E_RNA) where: Base-Base interactions energy: -546.527 where: short stacking energy: -233.733 Base-Backbone interact. energy: -1.624 local terms energy: -234.273346 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -67.499 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -750.830690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.830690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.486506 (E_RNA) where: Base-Base interactions energy: -531.841 where: short stacking energy: -225.282 Base-Backbone interact. energy: -1.737 local terms energy: -219.907997 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -704.485066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.485066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.808883 (E_RNA) where: Base-Base interactions energy: -500.497 where: short stacking energy: -219.860 Base-Backbone interact. energy: 3.018 local terms energy: -207.330376 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -60.541 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -729.834743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.834743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.640644 (E_RNA) where: Base-Base interactions energy: -524.194 where: short stacking energy: -212.398 Base-Backbone interact. energy: -1.336 local terms energy: -207.110364 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -670.137392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.137392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.683252 (E_RNA) where: Base-Base interactions energy: -475.837 where: short stacking energy: -209.853 Base-Backbone interact. energy: -1.527 local terms energy: -193.319230 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -661.088537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.088537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.124958 (E_RNA) where: Base-Base interactions energy: -473.487 where: short stacking energy: -192.416 Base-Backbone interact. energy: -0.472 local terms energy: -188.166165 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -644.413726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.413726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.975737 (E_RNA) where: Base-Base interactions energy: -451.508 where: short stacking energy: -200.162 Base-Backbone interact. energy: -0.485 local terms energy: -192.982763 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -53.864 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -624.216406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.216406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.504875 (E_RNA) where: Base-Base interactions energy: -462.029 where: short stacking energy: -191.599 Base-Backbone interact. energy: 0.942 local terms energy: -164.418165 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -638.721676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.721676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.876575 (E_RNA) where: Base-Base interactions energy: -450.546 where: short stacking energy: -188.141 Base-Backbone interact. energy: -1.042 local terms energy: -187.288404 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -48.170 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: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -609.900604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.900604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.138325 (E_RNA) where: Base-Base interactions energy: -443.051 where: short stacking energy: -187.064 Base-Backbone interact. energy: -1.595 local terms energy: -165.492401 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -45.491 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: 341 Temperature: 0.900000 Total energy: -783.365464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.365464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.827851 (E_RNA) where: Base-Base interactions energy: -547.279 where: short stacking energy: -238.799 Base-Backbone interact. energy: -1.311 local terms energy: -235.238414 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -66.083 Dist. restrs. and SS energy: 0.462 (S_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: 341 Temperature: 0.950000 Total energy: -762.552146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.552146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.521053 (E_RNA) where: Base-Base interactions energy: -533.602 where: short stacking energy: -231.900 Base-Backbone interact. energy: -0.893 local terms energy: -232.025686 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: 3.969 (S_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: 341 Temperature: 1.000000 Total energy: -726.794755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.794755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.809242 (E_RNA) where: Base-Base interactions energy: -509.781 where: short stacking energy: -214.374 Base-Backbone interact. energy: -1.243 local terms energy: -216.785127 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -718.360474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.360474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.649006 (E_RNA) where: Base-Base interactions energy: -520.065 where: short stacking energy: -216.671 Base-Backbone interact. energy: -1.405 local terms energy: -199.179419 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -685.575255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.575255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.125691 (E_RNA) where: Base-Base interactions energy: -474.419 where: short stacking energy: -195.234 Base-Backbone interact. energy: -0.759 local terms energy: -210.948084 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -658.230895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.230895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.006466 (E_RNA) where: Base-Base interactions energy: -463.650 where: short stacking energy: -186.599 Base-Backbone interact. energy: -0.673 local terms energy: -194.683362 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -629.197700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.197700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.639246 (E_RNA) where: Base-Base interactions energy: -449.585 where: short stacking energy: -182.251 Base-Backbone interact. energy: -1.238 local terms energy: -178.816765 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -643.811409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.811409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.510188 (E_RNA) where: Base-Base interactions energy: -458.983 where: short stacking energy: -180.795 Base-Backbone interact. energy: 1.017 local terms energy: -187.543779 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -628.576337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.576337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.677362 (E_RNA) where: Base-Base interactions energy: -445.437 where: short stacking energy: -183.614 Base-Backbone interact. energy: -1.133 local terms energy: -183.107053 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 1.101 (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: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -572.104884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.104884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.446539 (E_RNA) where: Base-Base interactions energy: -419.358 where: short stacking energy: -156.598 Base-Backbone interact. energy: -1.591 local terms energy: -151.497080 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -30.308 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: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -769.197553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.197553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.323452 (E_RNA) where: Base-Base interactions energy: -543.293 where: short stacking energy: -234.893 Base-Backbone interact. energy: -2.309 local terms energy: -223.721336 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -64.021 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -739.394927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.394927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.491959 (E_RNA) where: Base-Base interactions energy: -517.284 where: short stacking energy: -214.084 Base-Backbone interact. energy: -0.758 local terms energy: -222.449921 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 1.097 (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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -722.876734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.876734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.737506 (E_RNA) where: Base-Base interactions energy: -516.474 where: short stacking energy: -213.745 Base-Backbone interact. energy: -1.787 local terms energy: -206.476669 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 1.861 (S_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: 342 Temperature: 1.050000 Total energy: -702.108263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.108263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.464814 (E_RNA) where: Base-Base interactions energy: -493.391 where: short stacking energy: -205.422 Base-Backbone interact. energy: -1.180 local terms energy: -207.894230 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -54.381 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: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -681.885737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.885737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.240050 (E_RNA) where: Base-Base interactions energy: -482.060 where: short stacking energy: -193.795 Base-Backbone interact. energy: -0.708 local terms energy: -199.472002 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 0.354 (S_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: 342 Temperature: 1.150000 Total energy: -673.029115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.029115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.493290 (E_RNA) where: Base-Base interactions energy: -486.290 where: short stacking energy: -208.314 Base-Backbone interact. energy: -0.009 local terms energy: -187.194149 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -56.573 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -643.013529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.013529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.437610 (E_RNA) where: Base-Base interactions energy: -451.968 where: short stacking energy: -191.897 Base-Backbone interact. energy: 0.518 local terms energy: -191.987560 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -624.739991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.739991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.121604 (E_RNA) where: Base-Base interactions energy: -446.625 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.903 local terms energy: -177.593637 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -49.023 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -583.264607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.264607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815568 (E_RNA) where: Base-Base interactions energy: -418.983 where: short stacking energy: -166.436 Base-Backbone interact. energy: -2.343 local terms energy: -165.489063 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -593.505212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.505212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.572869 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.049 local terms energy: -172.621363 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -774.783029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.783029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.185188 (E_RNA) where: Base-Base interactions energy: -543.984 where: short stacking energy: -245.794 Base-Backbone interact. energy: 0.380 local terms energy: -231.581559 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -65.150 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: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -763.433579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.433579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.801849 (E_RNA) where: Base-Base interactions energy: -539.579 where: short stacking energy: -211.191 Base-Backbone interact. energy: -2.001 local terms energy: -222.221560 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.368 (S_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: 343 Temperature: 1.000000 Total energy: -713.888861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.888861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.320802 (E_RNA) where: Base-Base interactions energy: -500.224 where: short stacking energy: -199.821 Base-Backbone interact. energy: -2.122 local terms energy: -211.975050 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -702.285842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.285842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.876933 (E_RNA) where: Base-Base interactions energy: -497.293 where: short stacking energy: -199.311 Base-Backbone interact. energy: 0.166 local terms energy: -205.750305 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -55.620 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -707.047563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.047563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.462886 (E_RNA) where: Base-Base interactions energy: -497.758 where: short stacking energy: -206.927 Base-Backbone interact. energy: -1.950 local terms energy: -207.754687 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -668.024202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.024202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.817155 (E_RNA) where: Base-Base interactions energy: -465.887 where: short stacking energy: -191.554 Base-Backbone interact. energy: -2.096 local terms energy: -200.834731 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -54.406 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -668.235295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.235295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.563723 (E_RNA) where: Base-Base interactions energy: -476.171 where: short stacking energy: -198.290 Base-Backbone interact. energy: -1.504 local terms energy: -190.888584 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -55.975 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: 343 Temperature: 1.250000 Total energy: -603.090307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.686762 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -167.323 Base-Backbone interact. energy: -1.497 local terms energy: -180.225344 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. 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: -588.242847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.242847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937855 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.519 local terms energy: -169.092506 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -602.456057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.456057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.934683 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -172.497 Base-Backbone interact. energy: -2.093 local terms energy: -172.937441 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.479 (S_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: 344 Temperature: 0.900000 Total energy: -783.066040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.066040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.386624 (E_RNA) where: Base-Base interactions energy: -549.461 where: short stacking energy: -236.688 Base-Backbone interact. energy: 0.242 local terms energy: -234.168518 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -66.907 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: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -747.226718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.226718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.412150 (E_RNA) where: Base-Base interactions energy: -534.298 where: short stacking energy: -223.075 Base-Backbone interact. energy: -0.978 local terms energy: -212.136005 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -65.103 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: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -720.570268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.570268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.067096 (E_RNA) where: Base-Base interactions energy: -505.011 where: short stacking energy: -212.633 Base-Backbone interact. energy: -0.028 local terms energy: -216.028787 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -56.894 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -717.322488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.322488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.462710 (E_RNA) where: Base-Base interactions energy: -508.497 where: short stacking energy: -209.371 Base-Backbone interact. energy: -0.675 local terms energy: -209.290783 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -730.118164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.118164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.386694 (E_RNA) where: Base-Base interactions energy: -519.715 where: short stacking energy: -215.354 Base-Backbone interact. energy: -0.662 local terms energy: -210.010028 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -44.595 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -60.107 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: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -660.751567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.751567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.336542 (E_RNA) where: Base-Base interactions energy: -460.982 where: short stacking energy: -190.595 Base-Backbone interact. energy: 0.720 local terms energy: -201.074168 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -676.590316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.590316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.031514 (E_RNA) where: Base-Base interactions energy: -470.783 where: short stacking energy: -194.611 Base-Backbone interact. energy: -1.473 local terms energy: -204.775366 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.441 (S_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: 344 Temperature: 1.250000 Total energy: -607.745632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.745632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.249634 (E_RNA) where: Base-Base interactions energy: -438.582 where: short stacking energy: -173.641 Base-Backbone interact. energy: -1.609 local terms energy: -168.058600 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -592.219729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010477 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -171.419 Base-Backbone interact. energy: 0.347 local terms energy: -179.425751 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -597.329461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.329461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.729864 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -165.338 Base-Backbone interact. energy: -1.299 local terms energy: -169.673602 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -772.176976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.176976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.222601 (E_RNA) where: Base-Base interactions energy: -559.685 where: short stacking energy: -234.721 Base-Backbone interact. energy: -1.795 local terms energy: -210.742386 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -57.551 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: 345 Temperature: 0.950000 Total energy: -741.660615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.660615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.972794 (E_RNA) where: Base-Base interactions energy: -519.817 where: short stacking energy: -226.466 Base-Backbone interact. energy: -0.530 local terms energy: -221.625383 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -58.892 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: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -745.406120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.406120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.705265 (E_RNA) where: Base-Base interactions energy: -526.006 where: short stacking energy: -238.227 Base-Backbone interact. energy: -1.026 local terms energy: -218.673392 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -64.984 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -723.539689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.539689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.134127 (E_RNA) where: Base-Base interactions energy: -514.048 where: short stacking energy: -212.739 Base-Backbone interact. energy: -1.717 local terms energy: -208.369969 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -685.634816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.634816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.981947 (E_RNA) where: Base-Base interactions energy: -470.439 where: short stacking energy: -184.225 Base-Backbone interact. energy: -0.824 local terms energy: -214.719059 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -52.206 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -666.528533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.528533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.516218 (E_RNA) where: Base-Base interactions energy: -473.619 where: short stacking energy: -186.613 Base-Backbone interact. energy: -0.565 local terms energy: -194.332512 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -661.906350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.906350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.879551 (E_RNA) where: Base-Base interactions energy: -473.261 where: short stacking energy: -190.164 Base-Backbone interact. energy: -0.505 local terms energy: -189.113208 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -634.218816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.218816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.242045 (E_RNA) where: Base-Base interactions energy: -444.322 where: short stacking energy: -192.069 Base-Backbone interact. energy: -0.184 local terms energy: -190.736823 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -57.385 Dist. restrs. and SS energy: 1.023 (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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -600.943343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.943343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.491928 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -176.829 Base-Backbone interact. energy: -2.822 local terms energy: -171.519383 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -44.386 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -565.870665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.770174 (E_RNA) where: Base-Base interactions energy: -411.836 where: short stacking energy: -179.079 Base-Backbone interact. energy: 0.328 local terms energy: -156.262286 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -777.565208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.565208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.100180 (E_RNA) where: Base-Base interactions energy: -547.052 where: short stacking energy: -237.425 Base-Backbone interact. energy: -0.342 local terms energy: -230.705674 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -65.748 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -730.294612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.294612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.399707 (E_RNA) where: Base-Base interactions energy: -512.128 where: short stacking energy: -203.675 Base-Backbone interact. energy: -1.382 local terms energy: -216.889248 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -56.541 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -741.974715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.974715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.311912 (E_RNA) where: Base-Base interactions energy: -530.844 where: short stacking energy: -220.268 Base-Backbone interact. energy: -0.657 local terms energy: -210.811721 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -59.061 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: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -716.076758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.076758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.976976 (E_RNA) where: Base-Base interactions energy: -501.254 where: short stacking energy: -211.850 Base-Backbone interact. energy: -0.883 local terms energy: -214.839799 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -59.848 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -690.912464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.912464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.554375 (E_RNA) where: Base-Base interactions energy: -494.380 where: short stacking energy: -197.649 Base-Backbone interact. energy: -2.467 local terms energy: -196.707641 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -693.561371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.561371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.921302 (E_RNA) where: Base-Base interactions energy: -492.889 where: short stacking energy: -209.996 Base-Backbone interact. energy: -0.503 local terms energy: -200.529811 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -52.211 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -647.975777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.975777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.033714 (E_RNA) where: Base-Base interactions energy: -452.481 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.666 local terms energy: -194.887440 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -40.428 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: 346 Temperature: 1.250000 Total energy: -620.004291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.004291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.368008 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -176.608 Base-Backbone interact. energy: -1.956 local terms energy: -181.526739 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -589.592792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.592792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.755807 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -171.205 Base-Backbone interact. energy: 1.117 local terms energy: -156.845601 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 1.163 (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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -545.694397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.694397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.213892 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.908 local terms energy: -163.722779 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 0.519 (S_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: 347 Temperature: 0.900000 Total energy: -786.521491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.521491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.567326 (E_RNA) where: Base-Base interactions energy: -551.202 where: short stacking energy: -241.828 Base-Backbone interact. energy: -0.884 local terms energy: -235.481877 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -67.313 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -770.113620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.113620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.001559 (E_RNA) where: Base-Base interactions energy: -556.180 where: short stacking energy: -234.692 Base-Backbone interact. energy: -2.049 local terms energy: -212.772018 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: 0.888 (S_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: 347 Temperature: 1.000000 Total energy: -717.822026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.822026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.785568 (E_RNA) where: Base-Base interactions energy: -505.826 where: short stacking energy: -224.149 Base-Backbone interact. energy: 0.532 local terms energy: -213.491587 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -59.710 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -709.418702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.418702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.746141 (E_RNA) where: Base-Base interactions energy: -501.327 where: short stacking energy: -198.740 Base-Backbone interact. energy: -1.077 local terms energy: -207.342235 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -53.427 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: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -679.419951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.419951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.259664 (E_RNA) where: Base-Base interactions energy: -481.247 where: short stacking energy: -192.847 Base-Backbone interact. energy: -1.060 local terms energy: -197.952583 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -677.583103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.583103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.732127 (E_RNA) where: Base-Base interactions energy: -483.416 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.924 local terms energy: -193.392073 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.420 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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -640.242611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.242611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.620433 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -177.297 Base-Backbone interact. energy: -1.188 local terms energy: -197.474517 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -45.320 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -636.820599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.820599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.100472 (E_RNA) where: Base-Base interactions energy: -451.514 where: short stacking energy: -170.174 Base-Backbone interact. energy: -2.394 local terms energy: -183.192526 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.640 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: 347 Temperature: 1.300000 Total energy: -606.943168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.943168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.756359 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -171.643 Base-Backbone interact. energy: 0.367 local terms energy: -165.623676 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -568.815811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.815811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.620146 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.792 local terms energy: -159.707428 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -777.526066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.526066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.475013 (E_RNA) where: Base-Base interactions energy: -543.880 where: short stacking energy: -229.743 Base-Backbone interact. energy: 1.879 local terms energy: -236.473711 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -741.289712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.289712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.387741 (E_RNA) where: Base-Base interactions energy: -512.434 where: short stacking energy: -227.742 Base-Backbone interact. energy: -1.880 local terms energy: -228.072919 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -61.300 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -717.190602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.190602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.392109 (E_RNA) where: Base-Base interactions energy: -505.233 where: short stacking energy: -213.213 Base-Backbone interact. energy: -1.872 local terms energy: -210.286810 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -58.141 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -691.157327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.157327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.476874 (E_RNA) where: Base-Base interactions energy: -494.744 where: short stacking energy: -198.947 Base-Backbone interact. energy: 3.247 local terms energy: -199.980552 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -51.247 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -695.044536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.044536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.348202 (E_RNA) where: Base-Base interactions energy: -506.713 where: short stacking energy: -200.485 Base-Backbone interact. energy: -0.375 local terms energy: -188.259791 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -50.538 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: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -668.872619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.872619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.183862 (E_RNA) where: Base-Base interactions energy: -481.877 where: short stacking energy: -196.867 Base-Backbone interact. energy: -0.413 local terms energy: -187.894072 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -652.801894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.801894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.419684 (E_RNA) where: Base-Base interactions energy: -464.679 where: short stacking energy: -193.329 Base-Backbone interact. energy: -2.037 local terms energy: -186.704640 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -51.971 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -628.045100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.045100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.536217 (E_RNA) where: Base-Base interactions energy: -439.042 where: short stacking energy: -178.602 Base-Backbone interact. energy: -1.407 local terms energy: -189.086397 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -589.218139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.218139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167695 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -179.569 Base-Backbone interact. energy: -0.732 local terms energy: -171.707097 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -556.028547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.028547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.047785 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -176.035 Base-Backbone interact. energy: 0.837 local terms energy: -141.498294 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -779.254026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.254026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.635234 (E_RNA) where: Base-Base interactions energy: -549.233 where: short stacking energy: -245.130 Base-Backbone interact. energy: -1.297 local terms energy: -230.104824 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -61.817 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -763.835691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.835691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.081273 (E_RNA) where: Base-Base interactions energy: -544.472 where: short stacking energy: -227.510 Base-Backbone interact. energy: -1.574 local terms energy: -218.035447 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -60.275 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -740.899158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.899158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.028819 (E_RNA) where: Base-Base interactions energy: -519.848 where: short stacking energy: -231.098 Base-Backbone interact. energy: -1.541 local terms energy: -220.639399 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -726.902259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.902259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.278309 (E_RNA) where: Base-Base interactions energy: -519.574 where: short stacking energy: -207.772 Base-Backbone interact. energy: 0.936 local terms energy: -208.640299 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -54.034 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -685.304449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.304449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.469287 (E_RNA) where: Base-Base interactions energy: -476.160 where: short stacking energy: -207.766 Base-Backbone interact. energy: -0.388 local terms energy: -208.921592 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -48.334 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: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -661.021197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.021197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.342438 (E_RNA) where: Base-Base interactions energy: -468.845 where: short stacking energy: -195.266 Base-Backbone interact. energy: -1.556 local terms energy: -190.941828 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -43.875 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: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -642.295916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.295916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.690435 (E_RNA) where: Base-Base interactions energy: -456.113 where: short stacking energy: -199.982 Base-Backbone interact. energy: -0.040 local terms energy: -186.537192 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.276 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: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -621.177340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.177340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.717034 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -170.103 Base-Backbone interact. energy: -1.941 local terms energy: -184.291635 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -598.263040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620991 (E_RNA) where: Base-Base interactions energy: -416.774 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.439 local terms energy: -181.408177 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -52.061 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: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -581.438119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.438119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.417610 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -169.103 Base-Backbone interact. energy: 0.833 local terms energy: -159.142792 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -759.560790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.560790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.342670 (E_RNA) where: Base-Base interactions energy: -539.047 where: short stacking energy: -216.054 Base-Backbone interact. energy: -1.171 local terms energy: -220.124430 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 0.782 (S_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: 350 Temperature: 0.950000 Total energy: -752.568278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.568278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.838273 (E_RNA) where: Base-Base interactions energy: -531.268 where: short stacking energy: -214.441 Base-Backbone interact. energy: -2.043 local terms energy: -219.527572 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -61.608 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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -728.349833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.349833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.592306 (E_RNA) where: Base-Base interactions energy: -513.903 where: short stacking energy: -226.015 Base-Backbone interact. energy: -2.699 local terms energy: -213.990674 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -721.718353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.718353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.456579 (E_RNA) where: Base-Base interactions energy: -501.900 where: short stacking energy: -219.287 Base-Backbone interact. energy: 0.480 local terms energy: -221.037166 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -64.151 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -677.499636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.499636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.592236 (E_RNA) where: Base-Base interactions energy: -481.571 where: short stacking energy: -206.962 Base-Backbone interact. energy: -2.779 local terms energy: -193.242167 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -56.642 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -648.155136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.155136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.418352 (E_RNA) where: Base-Base interactions energy: -467.879 where: short stacking energy: -208.548 Base-Backbone interact. energy: 0.721 local terms energy: -182.260751 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -632.267127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.267127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.702894 (E_RNA) where: Base-Base interactions energy: -456.965 where: short stacking energy: -182.193 Base-Backbone interact. energy: -1.387 local terms energy: -176.350717 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -636.110481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.110481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.342115 (E_RNA) where: Base-Base interactions energy: -460.775 where: short stacking energy: -183.009 Base-Backbone interact. energy: 0.626 local terms energy: -177.193412 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 1.232 (S_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: 350 Temperature: 1.300000 Total energy: -623.712018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.712018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.138417 (E_RNA) where: Base-Base interactions energy: -447.203 where: short stacking energy: -185.632 Base-Backbone interact. energy: -0.605 local terms energy: -179.330538 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: 3.426 (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: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -581.255176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.255176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.582043 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -177.298 Base-Backbone interact. energy: -0.582 local terms energy: -171.574844 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -772.537373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.537373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.920733 (E_RNA) where: Base-Base interactions energy: -534.527 where: short stacking energy: -217.929 Base-Backbone interact. energy: -0.912 local terms energy: -237.482491 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -50.388 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -58.638 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: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -746.095262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.095262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.981359 (E_RNA) where: Base-Base interactions energy: -523.034 where: short stacking energy: -223.584 Base-Backbone interact. energy: -2.178 local terms energy: -221.769683 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -736.504961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.504961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.677880 (E_RNA) where: Base-Base interactions energy: -523.256 where: short stacking energy: -211.836 Base-Backbone interact. energy: -1.986 local terms energy: -211.435836 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -61.431 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: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -724.209870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.209870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.582495 (E_RNA) where: Base-Base interactions energy: -504.701 where: short stacking energy: -210.266 Base-Backbone interact. energy: -0.823 local terms energy: -220.058787 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -62.107 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -675.489689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.489689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.661022 (E_RNA) where: Base-Base interactions energy: -481.726 where: short stacking energy: -187.114 Base-Backbone interact. energy: -1.494 local terms energy: -193.441103 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -674.324586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.324586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.237061 (E_RNA) where: Base-Base interactions energy: -479.552 where: short stacking energy: -211.381 Base-Backbone interact. energy: -0.214 local terms energy: -195.470607 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -627.189617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.189617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.377197 (E_RNA) where: Base-Base interactions energy: -451.659 where: short stacking energy: -175.629 Base-Backbone interact. energy: -2.204 local terms energy: -175.513809 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -613.019005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.019005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.416933 (E_RNA) where: Base-Base interactions energy: -456.985 where: short stacking energy: -185.493 Base-Backbone interact. energy: 4.716 local terms energy: -161.148652 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -41.814 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -619.057017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.057017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.198939 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -166.570 Base-Backbone interact. energy: -1.086 local terms energy: -194.519166 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -600.303211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442423 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -181.395 Base-Backbone interact. energy: -0.238 local terms energy: -170.104342 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 1.139 (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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -783.010478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.010478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.251277 (E_RNA) where: Base-Base interactions energy: -548.303 where: short stacking energy: -229.770 Base-Backbone interact. energy: -1.926 local terms energy: -233.021582 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -61.584 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -767.830842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.830842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.999707 (E_RNA) where: Base-Base interactions energy: -538.682 where: short stacking energy: -225.656 Base-Backbone interact. energy: -1.194 local terms energy: -228.123855 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -62.969 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: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -734.973884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.973884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.171868 (E_RNA) where: Base-Base interactions energy: -509.311 where: short stacking energy: -209.087 Base-Backbone interact. energy: -1.171 local terms energy: -224.689647 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -56.703 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: 352 Temperature: 1.050000 Total energy: -694.410332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.410332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.153522 (E_RNA) where: Base-Base interactions energy: -492.299 where: short stacking energy: -202.272 Base-Backbone interact. energy: -0.215 local terms energy: -202.638872 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -667.490868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.490868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.788211 (E_RNA) where: Base-Base interactions energy: -463.598 where: short stacking energy: -187.354 Base-Backbone interact. energy: -2.629 local terms energy: -201.560599 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -48.736 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: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -670.300062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.300062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.978435 (E_RNA) where: Base-Base interactions energy: -487.212 where: short stacking energy: -191.748 Base-Backbone interact. energy: -1.547 local terms energy: -183.219622 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -636.033764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.033764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.730375 (E_RNA) where: Base-Base interactions energy: -454.957 where: short stacking energy: -179.229 Base-Backbone interact. energy: 2.253 local terms energy: -186.026352 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -613.728837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.728837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.501491 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.578 local terms energy: -175.640263 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -609.664645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.664645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.252093 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -183.889 Base-Backbone interact. energy: 2.274 local terms energy: -186.341514 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -590.431835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.431835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.999475 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -162.937 Base-Backbone interact. energy: -1.474 local terms energy: -167.076369 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -778.178115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.178115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.402895 (E_RNA) where: Base-Base interactions energy: -547.833 where: short stacking energy: -235.559 Base-Backbone interact. energy: -2.552 local terms energy: -229.016968 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: 1.225 (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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -751.892562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.892562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.464593 (E_RNA) where: Base-Base interactions energy: -521.866 where: short stacking energy: -218.843 Base-Backbone interact. energy: -1.771 local terms energy: -228.826816 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -61.107 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: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -734.975506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.975506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.348832 (E_RNA) where: Base-Base interactions energy: -523.179 where: short stacking energy: -232.338 Base-Backbone interact. energy: -0.252 local terms energy: -211.918222 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -60.082 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: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -712.205951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.205951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.144418 (E_RNA) where: Base-Base interactions energy: -497.214 where: short stacking energy: -223.757 Base-Backbone interact. energy: 1.066 local terms energy: -216.996238 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -698.845207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.845207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.104853 (E_RNA) where: Base-Base interactions energy: -516.169 where: short stacking energy: -211.291 Base-Backbone interact. energy: -1.994 local terms energy: -181.942018 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -653.125799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.125799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.792520 (E_RNA) where: Base-Base interactions energy: -454.748 where: short stacking energy: -188.929 Base-Backbone interact. energy: -1.440 local terms energy: -197.603939 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -651.298246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.298246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.852636 (E_RNA) where: Base-Base interactions energy: -476.219 where: short stacking energy: -182.848 Base-Backbone interact. energy: -1.926 local terms energy: -174.707750 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -43.767 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -642.505327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.505327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.169123 (E_RNA) where: Base-Base interactions energy: -454.151 where: short stacking energy: -187.201 Base-Backbone interact. energy: -0.830 local terms energy: -188.188854 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -617.328621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.328621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.568637 (E_RNA) where: Base-Base interactions energy: -446.015 where: short stacking energy: -185.730 Base-Backbone interact. energy: -0.698 local terms energy: -170.855124 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -43.993 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: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -586.050144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.050144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701047 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.260 local terms energy: -174.114940 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -777.074343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.074343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.532170 (E_RNA) where: Base-Base interactions energy: -544.796 where: short stacking energy: -229.452 Base-Backbone interact. energy: -0.174 local terms energy: -233.562188 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -758.110500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.110500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.439898 (E_RNA) where: Base-Base interactions energy: -539.992 where: short stacking energy: -227.561 Base-Backbone interact. energy: -0.171 local terms energy: -218.276409 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -62.612 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: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -705.865367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.865367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.119520 (E_RNA) where: Base-Base interactions energy: -486.782 where: short stacking energy: -203.205 Base-Backbone interact. energy: -1.669 local terms energy: -217.668050 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -59.226 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: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -708.629972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.629972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.536196 (E_RNA) where: Base-Base interactions energy: -502.077 where: short stacking energy: -221.114 Base-Backbone interact. energy: 0.259 local terms energy: -207.718679 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -680.295834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.295834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.722514 (E_RNA) where: Base-Base interactions energy: -480.884 where: short stacking energy: -187.248 Base-Backbone interact. energy: 0.405 local terms energy: -200.243679 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -53.052 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: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -674.836313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.836313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.470596 (E_RNA) where: Base-Base interactions energy: -479.262 where: short stacking energy: -195.761 Base-Backbone interact. energy: -1.431 local terms energy: -194.777265 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -54.661 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -662.661721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.661721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.297447 (E_RNA) where: Base-Base interactions energy: -463.114 where: short stacking energy: -194.092 Base-Backbone interact. energy: -0.563 local terms energy: -199.620639 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -595.118168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349259 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.184 local terms energy: -166.603718 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -600.312726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.312726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372762 (E_RNA) where: Base-Base interactions energy: -424.182 where: short stacking energy: -175.221 Base-Backbone interact. energy: -0.653 local terms energy: -177.537660 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -580.203244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.203244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018657 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -158.075 Base-Backbone interact. energy: 1.474 local terms energy: -178.246017 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -797.890749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.890749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.432111 (E_RNA) where: Base-Base interactions energy: -560.763 where: short stacking energy: -241.590 Base-Backbone interact. energy: -2.770 local terms energy: -235.898544 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -65.031 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -754.850143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.850143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.910703 (E_RNA) where: Base-Base interactions energy: -527.741 where: short stacking energy: -229.388 Base-Backbone interact. energy: 0.146 local terms energy: -227.315471 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -67.356 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -713.632214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.632214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.028390 (E_RNA) where: Base-Base interactions energy: -505.702 where: short stacking energy: -201.312 Base-Backbone interact. energy: -1.138 local terms energy: -207.188136 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -57.527 Dist. restrs. and SS energy: 0.396 (S_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: 355 Temperature: 1.050000 Total energy: -696.321356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.321356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.377551 (E_RNA) where: Base-Base interactions energy: -499.543 where: short stacking energy: -214.235 Base-Backbone interact. energy: -1.116 local terms energy: -199.718624 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -698.110533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.110533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.283749 (E_RNA) where: Base-Base interactions energy: -507.018 where: short stacking energy: -205.785 Base-Backbone interact. energy: -0.291 local terms energy: -191.974049 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 1.173 (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: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -664.664221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.664221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.801623 (E_RNA) where: Base-Base interactions energy: -470.207 where: short stacking energy: -201.055 Base-Backbone interact. energy: -0.576 local terms energy: -194.018740 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -48.458 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -671.288341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.288341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.793672 (E_RNA) where: Base-Base interactions energy: -467.673 where: short stacking energy: -191.406 Base-Backbone interact. energy: -2.730 local terms energy: -201.390791 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -619.318516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.318516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.796871 (E_RNA) where: Base-Base interactions energy: -444.589 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.298 local terms energy: -174.910399 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -592.229691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.792915 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -158.952 Base-Backbone interact. energy: -1.650 local terms energy: -180.490299 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -583.761087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.761087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.682832 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -165.292 Base-Backbone interact. energy: -2.610 local terms energy: -171.441205 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -757.353269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.353269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.122301 (E_RNA) where: Base-Base interactions energy: -527.024 where: short stacking energy: -221.398 Base-Backbone interact. energy: -0.143 local terms energy: -231.955219 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -746.127669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.127669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.984713 (E_RNA) where: Base-Base interactions energy: -531.669 where: short stacking energy: -225.643 Base-Backbone interact. energy: -1.384 local terms energy: -213.931387 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -718.861420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.861420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.038773 (E_RNA) where: Base-Base interactions energy: -500.021 where: short stacking energy: -211.584 Base-Backbone interact. energy: 0.469 local terms energy: -219.486561 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -57.577 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: 356 Temperature: 1.050000 Total energy: -698.490608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.490608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.958486 (E_RNA) where: Base-Base interactions energy: -490.221 where: short stacking energy: -211.855 Base-Backbone interact. energy: -0.092 local terms energy: -208.644776 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -55.951 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: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -697.953938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.953938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.235954 (E_RNA) where: Base-Base interactions energy: -496.282 where: short stacking energy: -216.196 Base-Backbone interact. energy: 0.449 local terms energy: -202.402915 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -59.093 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: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -655.195893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.195893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.413526 (E_RNA) where: Base-Base interactions energy: -471.722 where: short stacking energy: -193.510 Base-Backbone interact. energy: -0.698 local terms energy: -182.993249 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -57.069 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -642.238631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.238631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.781744 (E_RNA) where: Base-Base interactions energy: -451.625 where: short stacking energy: -195.237 Base-Backbone interact. energy: -0.512 local terms energy: -190.644736 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -639.416579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.416579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.935702 (E_RNA) where: Base-Base interactions energy: -446.623 where: short stacking energy: -190.275 Base-Backbone interact. energy: -0.575 local terms energy: -192.737951 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -56.082 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -585.135652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.676115 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -175.148 Base-Backbone interact. energy: -0.850 local terms energy: -158.691268 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 3.540 (S_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: 356 Temperature: 1.350000 Total energy: -594.729598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.729598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.054887 (E_RNA) where: Base-Base interactions energy: -430.381 where: short stacking energy: -169.213 Base-Backbone interact. energy: -2.182 local terms energy: -163.492162 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -774.391186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.391186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.524037 (E_RNA) where: Base-Base interactions energy: -549.395 where: short stacking energy: -226.510 Base-Backbone interact. energy: -0.561 local terms energy: -226.568221 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -739.624301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.624301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.846995 (E_RNA) where: Base-Base interactions energy: -521.323 where: short stacking energy: -232.563 Base-Backbone interact. energy: -2.279 local terms energy: -217.244677 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -743.695895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.695895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.947856 (E_RNA) where: Base-Base interactions energy: -520.933 where: short stacking energy: -227.005 Base-Backbone interact. energy: -1.486 local terms energy: -221.528972 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -68.145 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -723.771347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.771347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.464318 (E_RNA) where: Base-Base interactions energy: -512.565 where: short stacking energy: -229.158 Base-Backbone interact. energy: -1.072 local terms energy: -210.827709 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -685.390665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.390665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.134188 (E_RNA) where: Base-Base interactions energy: -483.098 where: short stacking energy: -200.306 Base-Backbone interact. energy: -1.187 local terms energy: -201.849713 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -57.492 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -676.966819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.966819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.165762 (E_RNA) where: Base-Base interactions energy: -479.694 where: short stacking energy: -195.108 Base-Backbone interact. energy: -1.495 local terms energy: -195.977147 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -52.088 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: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -619.327114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.327114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.608187 (E_RNA) where: Base-Base interactions energy: -444.338 where: short stacking energy: -184.286 Base-Backbone interact. energy: -0.319 local terms energy: -176.951485 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -628.559798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.559798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.845837 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -183.468 Base-Backbone interact. energy: -1.611 local terms energy: -186.313349 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -52.130 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -617.630517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.630517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.489023 (E_RNA) where: Base-Base interactions energy: -444.622 where: short stacking energy: -172.737 Base-Backbone interact. energy: -0.554 local terms energy: -175.313472 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -583.077190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.077190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227667 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -161.425 Base-Backbone interact. energy: 0.375 local terms energy: -176.400108 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -773.807156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.807156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.283987 (E_RNA) where: Base-Base interactions energy: -544.913 where: short stacking energy: -226.338 Base-Backbone interact. energy: -0.922 local terms energy: -229.449090 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -65.158 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -767.959098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.959098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.369210 (E_RNA) where: Base-Base interactions energy: -530.524 where: short stacking energy: -229.252 Base-Backbone interact. energy: -0.724 local terms energy: -237.121570 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -725.558335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.558335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.733533 (E_RNA) where: Base-Base interactions energy: -517.496 where: short stacking energy: -223.673 Base-Backbone interact. energy: 0.061 local terms energy: -208.297898 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -57.923 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -721.231623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.231623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.823542 (E_RNA) where: Base-Base interactions energy: -510.109 where: short stacking energy: -219.324 Base-Backbone interact. energy: -0.571 local terms energy: -211.143447 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -698.982273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.982273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.608541 (E_RNA) where: Base-Base interactions energy: -501.311 where: short stacking energy: -217.864 Base-Backbone interact. energy: -1.134 local terms energy: -197.164113 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -59.781 Dist. restrs. and SS energy: 0.626 (S_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: -687.687669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.687669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.048629 (E_RNA) where: Base-Base interactions energy: -487.184 where: short stacking energy: -211.620 Base-Backbone interact. energy: -0.205 local terms energy: -200.659443 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -53.932 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: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -643.260962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.260962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.362209 (E_RNA) where: Base-Base interactions energy: -458.844 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.151 local terms energy: -184.366875 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -49.694 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: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -627.595723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.595723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.173793 (E_RNA) where: Base-Base interactions energy: -450.870 where: short stacking energy: -173.311 Base-Backbone interact. energy: -1.300 local terms energy: -177.004096 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -594.259085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.259085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.981088 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -174.955 Base-Backbone interact. energy: -3.191 local terms energy: -163.719022 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -548.967321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.561132 (E_RNA) where: Base-Base interactions energy: -394.326 where: short stacking energy: -165.922 Base-Backbone interact. energy: -1.247 local terms energy: -154.987770 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -774.974586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.974586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.635597 (E_RNA) where: Base-Base interactions energy: -541.506 where: short stacking energy: -223.433 Base-Backbone interact. energy: -1.315 local terms energy: -232.814460 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -756.887872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.887872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.228283 (E_RNA) where: Base-Base interactions energy: -528.364 where: short stacking energy: -226.097 Base-Backbone interact. energy: -2.641 local terms energy: -227.223288 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -63.981 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -715.886561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.886561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.104252 (E_RNA) where: Base-Base interactions energy: -495.227 where: short stacking energy: -213.275 Base-Backbone interact. energy: -4.106 local terms energy: -216.771046 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -61.867 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -720.279787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.279787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.669628 (E_RNA) where: Base-Base interactions energy: -519.251 where: short stacking energy: -197.685 Base-Backbone interact. energy: -1.473 local terms energy: -199.945018 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -53.497 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: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -682.224799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.224799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.543537 (E_RNA) where: Base-Base interactions energy: -472.808 where: short stacking energy: -201.466 Base-Backbone interact. energy: 0.146 local terms energy: -209.881587 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -51.195 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: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -677.682108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.682108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.512290 (E_RNA) where: Base-Base interactions energy: -483.796 where: short stacking energy: -189.761 Base-Backbone interact. energy: -0.816 local terms energy: -194.900205 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -660.942268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.942268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.455688 (E_RNA) where: Base-Base interactions energy: -466.416 where: short stacking energy: -181.681 Base-Backbone interact. energy: -0.834 local terms energy: -194.206363 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.513 (S_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: 359 Temperature: 1.250000 Total energy: -593.831753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.831753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.695869 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -175.862 Base-Backbone interact. energy: 1.703 local terms energy: -178.368441 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -586.376999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.376999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.453190 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -174.975 Base-Backbone interact. energy: -1.314 local terms energy: -166.524378 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 4.076 (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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -556.747079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.747079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.937199 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -173.219 Base-Backbone interact. energy: -1.233 local terms energy: -155.144146 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -775.123365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.123365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.238452 (E_RNA) where: Base-Base interactions energy: -558.274 where: short stacking energy: -229.335 Base-Backbone interact. energy: -0.753 local terms energy: -217.211072 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 1.115 (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: 360 Temperature: 0.950000 Total energy: -746.111016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.111016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.391596 (E_RNA) where: Base-Base interactions energy: -532.066 where: short stacking energy: -237.672 Base-Backbone interact. energy: -1.723 local terms energy: -212.602379 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -58.718 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: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -720.194629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.194629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.294212 (E_RNA) where: Base-Base interactions energy: -511.488 where: short stacking energy: -215.571 Base-Backbone interact. energy: -0.717 local terms energy: -208.089255 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -57.641 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -708.618456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.618456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.600112 (E_RNA) where: Base-Base interactions energy: -499.361 where: short stacking energy: -193.639 Base-Backbone interact. energy: -1.006 local terms energy: -209.233878 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -698.658297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.658297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.746432 (E_RNA) where: Base-Base interactions energy: -500.287 where: short stacking energy: -211.345 Base-Backbone interact. energy: -1.921 local terms energy: -198.537993 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 2.088 (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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -667.745234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.745234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.354442 (E_RNA) where: Base-Base interactions energy: -467.716 where: short stacking energy: -211.459 Base-Backbone interact. energy: -1.763 local terms energy: -198.875905 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -638.842532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.842532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.646265 (E_RNA) where: Base-Base interactions energy: -456.262 where: short stacking energy: -182.606 Base-Backbone interact. energy: 1.546 local terms energy: -184.930686 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -618.128069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.128069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.880588 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -182.177 Base-Backbone interact. energy: -1.940 local terms energy: -178.571634 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -610.855219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.855219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.714063 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -182.988 Base-Backbone interact. energy: -0.906 local terms energy: -195.417151 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -555.955879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.955879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653256 (E_RNA) where: Base-Base interactions energy: -396.141 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.519 local terms energy: -159.994104 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -770.014507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.014507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.566155 (E_RNA) where: Base-Base interactions energy: -542.389 where: short stacking energy: -221.079 Base-Backbone interact. energy: -2.481 local terms energy: -226.695963 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -742.835057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.835057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.947013 (E_RNA) where: Base-Base interactions energy: -530.656 where: short stacking energy: -217.968 Base-Backbone interact. energy: -1.253 local terms energy: -211.038715 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -59.564 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: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -745.077443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.077443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.806471 (E_RNA) where: Base-Base interactions energy: -524.410 where: short stacking energy: -240.053 Base-Backbone interact. energy: -1.142 local terms energy: -224.254823 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -63.944 Dist. restrs. and SS energy: 4.729 (S_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: 361 Temperature: 1.050000 Total energy: -719.951398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.951398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.738683 (E_RNA) where: Base-Base interactions energy: -518.455 where: short stacking energy: -228.393 Base-Backbone interact. energy: -0.244 local terms energy: -203.039598 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -59.703 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -707.648877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.648877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.621709 (E_RNA) where: Base-Base interactions energy: -493.664 where: short stacking energy: -210.268 Base-Backbone interact. energy: -1.442 local terms energy: -213.515630 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -690.815089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.815089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.102910 (E_RNA) where: Base-Base interactions energy: -496.383 where: short stacking energy: -206.662 Base-Backbone interact. energy: 0.538 local terms energy: -195.257614 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -51.727 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -649.159174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.159174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.506106 (E_RNA) where: Base-Base interactions energy: -464.828 where: short stacking energy: -192.965 Base-Backbone interact. energy: -2.034 local terms energy: -183.643599 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -606.139436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.139436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.924595 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -175.430 Base-Backbone interact. energy: -1.417 local terms energy: -175.156486 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -605.637609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.181507 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -170.269 Base-Backbone interact. energy: 1.159 local terms energy: -170.950103 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -531.357411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.357411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.893074 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -153.610 Base-Backbone interact. energy: -1.370 local terms energy: -145.335491 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -760.455759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.455759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.130902 (E_RNA) where: Base-Base interactions energy: -532.991 where: short stacking energy: -219.303 Base-Backbone interact. energy: -2.876 local terms energy: -226.263487 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -55.880 Dist. restrs. and SS energy: 1.675 (S_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: 362 Temperature: 0.950000 Total energy: -736.821155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.821155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.539135 (E_RNA) where: Base-Base interactions energy: -520.497 where: short stacking energy: -221.384 Base-Backbone interact. energy: -1.265 local terms energy: -215.777626 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -65.988 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -718.410012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.410012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.452545 (E_RNA) where: Base-Base interactions energy: -499.440 where: short stacking energy: -209.025 Base-Backbone interact. energy: -0.816 local terms energy: -219.197155 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 1.043 (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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -722.494658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.494658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.076474 (E_RNA) where: Base-Base interactions energy: -512.857 where: short stacking energy: -215.701 Base-Backbone interact. energy: -1.458 local terms energy: -208.760967 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -59.845 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -706.569651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.569651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.447062 (E_RNA) where: Base-Base interactions energy: -499.404 where: short stacking energy: -232.075 Base-Backbone interact. energy: 0.682 local terms energy: -208.724622 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -685.980745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.980745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.686928 (E_RNA) where: Base-Base interactions energy: -494.561 where: short stacking energy: -193.329 Base-Backbone interact. energy: -0.647 local terms energy: -191.479405 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -622.515158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.515158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.100923 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -188.581 Base-Backbone interact. energy: -0.643 local terms energy: -190.450249 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -634.546620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.546620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.580024 (E_RNA) where: Base-Base interactions energy: -458.574 where: short stacking energy: -177.019 Base-Backbone interact. energy: 0.807 local terms energy: -177.812365 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 1.033 (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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -565.787323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.787323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721512 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -166.697 Base-Backbone interact. energy: -1.058 local terms energy: -176.340194 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 3.934 (S_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: 362 Temperature: 1.350000 Total energy: -556.140038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.140038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.052833 (E_RNA) where: Base-Base interactions energy: -407.012 where: short stacking energy: -165.462 Base-Backbone interact. energy: 4.167 local terms energy: -154.207515 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -766.384715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.384715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.794459 (E_RNA) where: Base-Base interactions energy: -530.057 where: short stacking energy: -215.968 Base-Backbone interact. energy: -3.094 local terms energy: -234.643656 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -753.942751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.942751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.000985 (E_RNA) where: Base-Base interactions energy: -526.945 where: short stacking energy: -228.326 Base-Backbone interact. energy: -1.884 local terms energy: -225.171867 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -63.470 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: 363 Temperature: 1.000000 Total energy: -737.921379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.921379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.192641 (E_RNA) where: Base-Base interactions energy: -523.253 where: short stacking energy: -214.681 Base-Backbone interact. energy: -0.927 local terms energy: -214.012534 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -61.599 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -713.191987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.191987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.432822 (E_RNA) where: Base-Base interactions energy: -497.338 where: short stacking energy: -216.435 Base-Backbone interact. energy: -0.638 local terms energy: -215.457177 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -61.098 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -706.681100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.681100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.731693 (E_RNA) where: Base-Base interactions energy: -499.287 where: short stacking energy: -200.773 Base-Backbone interact. energy: 0.566 local terms energy: -209.010920 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -653.440322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.440322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.362062 (E_RNA) where: Base-Base interactions energy: -463.728 where: short stacking energy: -197.051 Base-Backbone interact. energy: -0.822 local terms energy: -189.811668 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.922 (S_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: 363 Temperature: 1.200000 Total energy: -604.545737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.545737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.476453 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -179.790 Base-Backbone interact. energy: -0.081 local terms energy: -178.382746 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -632.883977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.883977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.262534 (E_RNA) where: Base-Base interactions energy: -441.042 where: short stacking energy: -178.971 Base-Backbone interact. energy: -2.833 local terms energy: -191.387742 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -606.654820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.654820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.105437 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.742 local terms energy: -189.227190 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -550.646634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.527405 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -170.025 Base-Backbone interact. energy: 0.760 local terms energy: -158.163731 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 2.881 (S_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: 364 Temperature: 0.900000 Total energy: -757.344817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.344817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.800994 (E_RNA) where: Base-Base interactions energy: -522.281 where: short stacking energy: -223.798 Base-Backbone interact. energy: -2.537 local terms energy: -232.983314 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -746.944942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.944942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.827418 (E_RNA) where: Base-Base interactions energy: -536.857 where: short stacking energy: -220.775 Base-Backbone interact. energy: -1.621 local terms energy: -210.349435 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -717.966194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.966194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.241361 (E_RNA) where: Base-Base interactions energy: -507.833 where: short stacking energy: -218.978 Base-Backbone interact. energy: -0.068 local terms energy: -210.340450 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -61.876 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: 364 Temperature: 1.050000 Total energy: -713.863784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.863784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.578564 (E_RNA) where: Base-Base interactions energy: -498.905 where: short stacking energy: -194.525 Base-Backbone interact. energy: -1.733 local terms energy: -213.941528 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 0.715 (S_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: 364 Temperature: 1.100000 Total energy: -719.093362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.093362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.975959 (E_RNA) where: Base-Base interactions energy: -510.974 where: short stacking energy: -210.860 Base-Backbone interact. energy: 0.383 local terms energy: -209.385348 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -644.080376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.080376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.529562 (E_RNA) where: Base-Base interactions energy: -458.788 where: short stacking energy: -180.856 Base-Backbone interact. energy: -0.445 local terms energy: -187.296653 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -640.562571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.562571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.708728 (E_RNA) where: Base-Base interactions energy: -473.599 where: short stacking energy: -199.938 Base-Backbone interact. energy: -0.730 local terms energy: -166.379242 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -41.350 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: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -612.017367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.017367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.599385 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -168.033 Base-Backbone interact. energy: -1.392 local terms energy: -181.400404 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 1.582 (S_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: 364 Temperature: 1.300000 Total energy: -595.034718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.034718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882065 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.426 local terms energy: -165.695045 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -513.467322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.467322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.911882 (E_RNA) where: Base-Base interactions energy: -369.290 where: short stacking energy: -159.103 Base-Backbone interact. energy: 0.516 local terms energy: -148.138538 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -754.820883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.820883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.037506 (E_RNA) where: Base-Base interactions energy: -540.968 where: short stacking energy: -232.065 Base-Backbone interact. energy: -1.698 local terms energy: -212.371232 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -56.891 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: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -741.583428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.583428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.384845 (E_RNA) where: Base-Base interactions energy: -533.183 where: short stacking energy: -208.853 Base-Backbone interact. energy: -0.733 local terms energy: -209.468540 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -742.709296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.709296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.714952 (E_RNA) where: Base-Base interactions energy: -519.690 where: short stacking energy: -216.926 Base-Backbone interact. energy: -2.783 local terms energy: -220.241916 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -59.761 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: 365 Temperature: 1.050000 Total energy: -708.685992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.685992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.800191 (E_RNA) where: Base-Base interactions energy: -516.002 where: short stacking energy: -207.411 Base-Backbone interact. energy: 0.288 local terms energy: -193.085398 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -51.578 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: 365 Temperature: 1.100000 Total energy: -713.242211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.242211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.185718 (E_RNA) where: Base-Base interactions energy: -508.187 where: short stacking energy: -219.992 Base-Backbone interact. energy: -1.013 local terms energy: -204.985497 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -56.900 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -634.061270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.061270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.245238 (E_RNA) where: Base-Base interactions energy: -451.905 where: short stacking energy: -178.775 Base-Backbone interact. energy: -1.108 local terms energy: -181.232447 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -38.786 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -632.440131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.440131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.090649 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -182.591 Base-Backbone interact. energy: -0.875 local terms energy: -190.651480 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -593.015952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.015952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.436953 (E_RNA) where: Base-Base interactions energy: -423.255 where: short stacking energy: -160.542 Base-Backbone interact. energy: -1.701 local terms energy: -168.481084 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -34.326 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -605.191381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.191381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.570641 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -173.841 Base-Backbone interact. energy: 0.286 local terms energy: -186.383283 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -560.723885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.973655 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -183.886 Base-Backbone interact. energy: 0.846 local terms energy: -163.027764 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 9.250 (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: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -769.781447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.781447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.183951 (E_RNA) where: Base-Base interactions energy: -540.715 where: short stacking energy: -232.572 Base-Backbone interact. energy: -1.034 local terms energy: -228.435214 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -766.285245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.285245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.070106 (E_RNA) where: Base-Base interactions energy: -543.242 where: short stacking energy: -211.519 Base-Backbone interact. energy: -2.699 local terms energy: -221.129573 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -56.334 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -733.078868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.078868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.204516 (E_RNA) where: Base-Base interactions energy: -524.257 where: short stacking energy: -214.465 Base-Backbone interact. energy: -0.717 local terms energy: -209.231066 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -63.633 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -718.606469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.606469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.960801 (E_RNA) where: Base-Base interactions energy: -499.482 where: short stacking energy: -199.613 Base-Backbone interact. energy: -1.267 local terms energy: -218.211301 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -60.577 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -701.834248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.834248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.253849 (E_RNA) where: Base-Base interactions energy: -484.747 where: short stacking energy: -197.579 Base-Backbone interact. energy: -3.467 local terms energy: -214.039069 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -53.908 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: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -666.969636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.969636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.263006 (E_RNA) where: Base-Base interactions energy: -467.931 where: short stacking energy: -182.378 Base-Backbone interact. energy: -0.615 local terms energy: -199.717310 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -665.042284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.042284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.832709 (E_RNA) where: Base-Base interactions energy: -465.322 where: short stacking energy: -192.344 Base-Backbone interact. energy: -1.255 local terms energy: -199.255166 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -616.212171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.212171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.927424 (E_RNA) where: Base-Base interactions energy: -454.159 where: short stacking energy: -187.705 Base-Backbone interact. energy: -1.216 local terms energy: -161.551912 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.715 (S_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: -615.580273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.580273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.570600 (E_RNA) where: Base-Base interactions energy: -441.517 where: short stacking energy: -181.998 Base-Backbone interact. energy: 0.049 local terms energy: -175.102509 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -561.387381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.387381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.946481 (E_RNA) where: Base-Base interactions energy: -395.048 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.323 local terms energy: -170.575831 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 4.559 (S_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: 367 Temperature: 0.900000 Total energy: -755.649345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.649345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.307648 (E_RNA) where: Base-Base interactions energy: -535.191 where: short stacking energy: -219.702 Base-Backbone interact. energy: -0.338 local terms energy: -220.778668 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -746.334875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.334875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.573392 (E_RNA) where: Base-Base interactions energy: -523.347 where: short stacking energy: -227.498 Base-Backbone interact. energy: -1.311 local terms energy: -222.915466 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -63.307 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -731.558752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.558752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.258222 (E_RNA) where: Base-Base interactions energy: -529.746 where: short stacking energy: -216.149 Base-Backbone interact. energy: -0.773 local terms energy: -201.739545 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -59.376 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -717.884395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.884395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.288207 (E_RNA) where: Base-Base interactions energy: -502.848 where: short stacking energy: -209.706 Base-Backbone interact. energy: -0.962 local terms energy: -214.477966 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -53.423 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -688.559796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.559796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.655329 (E_RNA) where: Base-Base interactions energy: -480.420 where: short stacking energy: -192.249 Base-Backbone interact. energy: -1.341 local terms energy: -206.894430 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -53.658 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: 367 Temperature: 1.150000 Total energy: -654.055675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.055675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.623086 (E_RNA) where: Base-Base interactions energy: -451.079 where: short stacking energy: -187.920 Base-Backbone interact. energy: -0.750 local terms energy: -202.794595 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -45.923 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: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -633.085024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.085024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.891985 (E_RNA) where: Base-Base interactions energy: -445.391 where: short stacking energy: -180.403 Base-Backbone interact. energy: 0.013 local terms energy: -188.514341 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.807 (S_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: -620.607719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.607719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.753405 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -192.025 Base-Backbone interact. energy: -1.321 local terms energy: -181.391774 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -596.013462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.013462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.888985 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -149.588 Base-Backbone interact. energy: -0.329 local terms energy: -169.467905 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -539.480865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.480865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.273188 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -159.489 Base-Backbone interact. energy: 2.590 local terms energy: -152.523682 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -764.063219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.063219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.982205 (E_RNA) where: Base-Base interactions energy: -541.790 where: short stacking energy: -228.867 Base-Backbone interact. energy: -2.258 local terms energy: -220.934333 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -736.425987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.425987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.322714 (E_RNA) where: Base-Base interactions energy: -512.513 where: short stacking energy: -224.807 Base-Backbone interact. energy: -0.481 local terms energy: -225.328287 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -49.112 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -64.855 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -738.623016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.623016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.700849 (E_RNA) where: Base-Base interactions energy: -525.270 where: short stacking energy: -204.426 Base-Backbone interact. energy: -2.178 local terms energy: -211.253185 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -57.775 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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -733.067839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.067839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.120809 (E_RNA) where: Base-Base interactions energy: -515.088 where: short stacking energy: -226.069 Base-Backbone interact. energy: 0.335 local terms energy: -218.368418 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -62.538 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -686.609038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.609038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.459696 (E_RNA) where: Base-Base interactions energy: -468.689 where: short stacking energy: -196.980 Base-Backbone interact. energy: -1.573 local terms energy: -217.197903 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -56.813 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -654.523361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.523361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.881395 (E_RNA) where: Base-Base interactions energy: -456.018 where: short stacking energy: -199.070 Base-Backbone interact. energy: -1.420 local terms energy: -199.443618 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -651.084731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.084731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.802746 (E_RNA) where: Base-Base interactions energy: -464.511 where: short stacking energy: -192.471 Base-Backbone interact. energy: 1.217 local terms energy: -188.509389 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -611.114675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.114675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.006544 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.919 local terms energy: -181.196841 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -598.266650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.077302 (E_RNA) where: Base-Base interactions energy: -432.200 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.452 local terms energy: -166.425647 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -589.389191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.389191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028919 (E_RNA) where: Base-Base interactions energy: -400.399 where: short stacking energy: -159.579 Base-Backbone interact. energy: -2.616 local terms energy: -191.013674 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 4.640 (S_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: 369 Temperature: 0.900000 Total energy: -742.589172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.589172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.956972 (E_RNA) where: Base-Base interactions energy: -514.472 where: short stacking energy: -224.139 Base-Backbone interact. energy: -2.031 local terms energy: -227.453874 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -59.938 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -762.343728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.343728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.538802 (E_RNA) where: Base-Base interactions energy: -534.655 where: short stacking energy: -217.667 Base-Backbone interact. energy: -2.330 local terms energy: -225.554251 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -60.893 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: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -712.190223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.190223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.867094 (E_RNA) where: Base-Base interactions energy: -509.601 where: short stacking energy: -226.084 Base-Backbone interact. energy: -1.314 local terms energy: -201.952307 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -53.960 Dist. restrs. and SS energy: 0.677 (S_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: 369 Temperature: 1.050000 Total energy: -725.041688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.041688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.339813 (E_RNA) where: Base-Base interactions energy: -509.146 where: short stacking energy: -228.680 Base-Backbone interact. energy: -2.511 local terms energy: -213.682568 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -61.333 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -688.327605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.327605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.506153 (E_RNA) where: Base-Base interactions energy: -500.204 where: short stacking energy: -204.095 Base-Backbone interact. energy: 0.404 local terms energy: -188.706051 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -52.571 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -635.819485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.819485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.773072 (E_RNA) where: Base-Base interactions energy: -454.039 where: short stacking energy: -182.336 Base-Backbone interact. energy: -0.987 local terms energy: -183.747032 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -629.629549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.629549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.000908 (E_RNA) where: Base-Base interactions energy: -453.458 where: short stacking energy: -180.305 Base-Backbone interact. energy: 2.631 local terms energy: -179.173543 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -629.048037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.048037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.535173 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -186.196 Base-Backbone interact. energy: 0.197 local terms energy: -193.403680 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -604.664807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.664807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.436838 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -185.095 Base-Backbone interact. energy: -1.922 local terms energy: -173.685174 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -591.579050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.579050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.225385 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -161.730 Base-Backbone interact. energy: 0.099 local terms energy: -179.093751 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -742.289229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.289229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.333805 (E_RNA) where: Base-Base interactions energy: -520.041 where: short stacking energy: -208.602 Base-Backbone interact. energy: -1.702 local terms energy: -220.590559 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -52.215 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: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -743.793653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.793653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.117414 (E_RNA) where: Base-Base interactions energy: -534.032 where: short stacking energy: -225.593 Base-Backbone interact. energy: -1.846 local terms energy: -208.239742 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -60.217 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: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -719.097840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.097840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.513189 (E_RNA) where: Base-Base interactions energy: -498.565 where: short stacking energy: -216.665 Base-Backbone interact. energy: -2.222 local terms energy: -218.726408 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: 0.415 (S_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: 370 Temperature: 1.050000 Total energy: -700.251406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.251406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.517648 (E_RNA) where: Base-Base interactions energy: -493.477 where: short stacking energy: -220.905 Base-Backbone interact. energy: -0.913 local terms energy: -206.127858 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -57.937 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -674.740546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.740546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.261470 (E_RNA) where: Base-Base interactions energy: -473.295 where: short stacking energy: -206.061 Base-Backbone interact. energy: -2.454 local terms energy: -199.512887 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -660.144098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.144098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.564962 (E_RNA) where: Base-Base interactions energy: -467.242 where: short stacking energy: -197.202 Base-Backbone interact. energy: -0.426 local terms energy: -192.897296 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -49.281 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -641.204852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.204852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.547166 (E_RNA) where: Base-Base interactions energy: -453.379 where: short stacking energy: -186.911 Base-Backbone interact. energy: -0.917 local terms energy: -187.251361 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -49.015 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: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -623.587943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.587943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.796680 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -166.767 Base-Backbone interact. energy: -1.968 local terms energy: -187.393866 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -45.805 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -583.159934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.159934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739879 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -168.159 Base-Backbone interact. energy: -1.084 local terms energy: -177.674670 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -571.193689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191045 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -161.523 Base-Backbone interact. energy: 3.065 local terms energy: -176.486015 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -745.890839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.890839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.938947 (E_RNA) where: Base-Base interactions energy: -528.798 where: short stacking energy: -211.416 Base-Backbone interact. energy: -1.185 local terms energy: -215.955778 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -56.640 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -754.132361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.132361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.433425 (E_RNA) where: Base-Base interactions energy: -532.014 where: short stacking energy: -220.642 Base-Backbone interact. energy: -1.309 local terms energy: -221.110010 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -61.537 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -740.346880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.346880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.734922 (E_RNA) where: Base-Base interactions energy: -521.279 where: short stacking energy: -211.720 Base-Backbone interact. energy: -0.887 local terms energy: -218.568873 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -58.320 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: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -713.132448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.132448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.416246 (E_RNA) where: Base-Base interactions energy: -494.371 where: short stacking energy: -219.334 Base-Backbone interact. energy: -2.903 local terms energy: -217.142259 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -61.007 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -688.199452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.199452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.779136 (E_RNA) where: Base-Base interactions energy: -482.916 where: short stacking energy: -200.830 Base-Backbone interact. energy: -0.363 local terms energy: -205.500377 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -668.689150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.689150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.287113 (E_RNA) where: Base-Base interactions energy: -474.395 where: short stacking energy: -211.760 Base-Backbone interact. energy: 0.332 local terms energy: -195.223614 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -652.561756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.561756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.965589 (E_RNA) where: Base-Base interactions energy: -469.101 where: short stacking energy: -205.366 Base-Backbone interact. energy: -1.106 local terms energy: -182.758697 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -57.145 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: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -634.698755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.698755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.636606 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -195.205 Base-Backbone interact. energy: -2.324 local terms energy: -191.890182 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -619.422113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.422113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.292712 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -184.105 Base-Backbone interact. energy: -0.453 local terms energy: -176.318388 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -560.310478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.310478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105279 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.803 local terms energy: -155.171774 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -785.724051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.724051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.503218 (E_RNA) where: Base-Base interactions energy: -556.806 where: short stacking energy: -230.544 Base-Backbone interact. energy: 0.102 local terms energy: -229.799844 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -64.963 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -749.729800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.729800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.625185 (E_RNA) where: Base-Base interactions energy: -520.192 where: short stacking energy: -211.177 Base-Backbone interact. energy: -1.084 local terms energy: -229.348642 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: 0.895 (S_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: 372 Temperature: 1.000000 Total energy: -722.310076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.310076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.592057 (E_RNA) where: Base-Base interactions energy: -514.447 where: short stacking energy: -203.301 Base-Backbone interact. energy: -2.508 local terms energy: -205.636379 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -56.184 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: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -711.152910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.152910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.092881 (E_RNA) where: Base-Base interactions energy: -505.507 where: short stacking energy: -216.935 Base-Backbone interact. energy: 0.394 local terms energy: -206.980487 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -697.584180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.584180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.836997 (E_RNA) where: Base-Base interactions energy: -485.818 where: short stacking energy: -199.710 Base-Backbone interact. energy: -0.938 local terms energy: -211.080386 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -51.903 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: 372 Temperature: 1.150000 Total energy: -680.167759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.167759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.320173 (E_RNA) where: Base-Base interactions energy: -480.471 where: short stacking energy: -194.643 Base-Backbone interact. energy: -0.969 local terms energy: -198.880068 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -55.181 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: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -656.045056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.045056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.624442 (E_RNA) where: Base-Base interactions energy: -463.129 where: short stacking energy: -195.172 Base-Backbone interact. energy: -0.859 local terms energy: -192.636053 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -622.456161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.456161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.413983 (E_RNA) where: Base-Base interactions energy: -450.003 where: short stacking energy: -188.636 Base-Backbone interact. energy: -0.705 local terms energy: -172.706010 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -601.687167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616478 (E_RNA) where: Base-Base interactions energy: -425.754 where: short stacking energy: -176.625 Base-Backbone interact. energy: -1.461 local terms energy: -177.401418 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -583.701044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.464094 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -168.150 Base-Backbone interact. energy: 1.183 local terms energy: -159.599929 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -37.864 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: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -769.428154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.428154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.834375 (E_RNA) where: Base-Base interactions energy: -549.852 where: short stacking energy: -230.937 Base-Backbone interact. energy: -1.825 local terms energy: -218.157371 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -61.276 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -764.410938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.410938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.457472 (E_RNA) where: Base-Base interactions energy: -537.284 where: short stacking energy: -233.230 Base-Backbone interact. energy: 1.122 local terms energy: -228.295715 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -63.589 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: 373 Temperature: 1.000000 Total energy: -730.329464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.329464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.539688 (E_RNA) where: Base-Base interactions energy: -519.325 where: short stacking energy: -218.274 Base-Backbone interact. energy: -0.933 local terms energy: -210.282148 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -57.245 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: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -690.974508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.974508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.180428 (E_RNA) where: Base-Base interactions energy: -494.200 where: short stacking energy: -212.096 Base-Backbone interact. energy: -0.668 local terms energy: -196.313070 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -61.079 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -684.303313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.303313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.931852 (E_RNA) where: Base-Base interactions energy: -472.723 where: short stacking energy: -186.109 Base-Backbone interact. energy: -3.115 local terms energy: -209.094334 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -674.717537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.717537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.037343 (E_RNA) where: Base-Base interactions energy: -491.699 where: short stacking energy: -199.147 Base-Backbone interact. energy: 0.304 local terms energy: -183.641888 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -51.525 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -665.995030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.995030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.520286 (E_RNA) where: Base-Base interactions energy: -483.350 where: short stacking energy: -183.392 Base-Backbone interact. energy: -1.256 local terms energy: -184.914343 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -604.926698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.926698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.329224 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -184.849 Base-Backbone interact. energy: -1.182 local terms energy: -160.538019 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.403 (S_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: 373 Temperature: 1.300000 Total energy: -620.226389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.226389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.468373 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -170.502 Base-Backbone interact. energy: 1.336 local terms energy: -177.929119 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -559.332526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.332526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882499 (E_RNA) where: Base-Base interactions energy: -397.250 where: short stacking energy: -157.688 Base-Backbone interact. energy: 0.735 local terms energy: -163.367563 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -760.024420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.024420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.200312 (E_RNA) where: Base-Base interactions energy: -524.891 where: short stacking energy: -225.432 Base-Backbone interact. energy: 0.221 local terms energy: -235.530409 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -60.369 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: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -747.582570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.582570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.408794 (E_RNA) where: Base-Base interactions energy: -523.948 where: short stacking energy: -227.434 Base-Backbone interact. energy: -0.476 local terms energy: -223.984962 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -731.880278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.880278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.893998 (E_RNA) where: Base-Base interactions energy: -521.103 where: short stacking energy: -218.986 Base-Backbone interact. energy: -0.550 local terms energy: -211.240879 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -62.020 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -706.685744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.685744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.750423 (E_RNA) where: Base-Base interactions energy: -495.724 where: short stacking energy: -212.347 Base-Backbone interact. energy: -0.100 local terms energy: -210.926744 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -52.929 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -700.071002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.071002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.907133 (E_RNA) where: Base-Base interactions energy: -501.571 where: short stacking energy: -197.870 Base-Backbone interact. energy: -2.310 local terms energy: -197.025963 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -657.098218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.098218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.783284 (E_RNA) where: Base-Base interactions energy: -470.919 where: short stacking energy: -199.010 Base-Backbone interact. energy: -0.765 local terms energy: -187.099518 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -55.062 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -646.278205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.278205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.980071 (E_RNA) where: Base-Base interactions energy: -461.665 where: short stacking energy: -187.694 Base-Backbone interact. energy: 0.208 local terms energy: -187.523045 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -623.582619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.582619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.491472 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -184.506 Base-Backbone interact. energy: -0.278 local terms energy: -198.060560 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -583.866896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.417357 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.824 local terms energy: -158.554270 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -610.159587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.159587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.000544 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.844 local terms energy: -176.038417 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -46.541 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -753.105815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.105815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.151533 (E_RNA) where: Base-Base interactions energy: -535.059 where: short stacking energy: -218.042 Base-Backbone interact. energy: -0.361 local terms energy: -217.731644 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -53.922 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -754.872246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.872246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.081911 (E_RNA) where: Base-Base interactions energy: -535.046 where: short stacking energy: -225.902 Base-Backbone interact. energy: -1.500 local terms energy: -218.535109 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -64.214 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: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -717.007111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.007111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.212022 (E_RNA) where: Base-Base interactions energy: -504.234 where: short stacking energy: -218.649 Base-Backbone interact. energy: -1.079 local terms energy: -211.899774 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -62.689 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -709.842704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.842704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.029925 (E_RNA) where: Base-Base interactions energy: -510.257 where: short stacking energy: -214.181 Base-Backbone interact. energy: -1.130 local terms energy: -198.642216 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -56.418 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: 375 Temperature: 1.100000 Total energy: -694.024001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.024001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.819579 (E_RNA) where: Base-Base interactions energy: -486.733 where: short stacking energy: -196.289 Base-Backbone interact. energy: -1.244 local terms energy: -206.841643 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -655.759528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.759528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.312893 (E_RNA) where: Base-Base interactions energy: -470.900 where: short stacking energy: -195.066 Base-Backbone interact. energy: 0.146 local terms energy: -185.558999 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.553 (S_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: 375 Temperature: 1.200000 Total energy: -649.317527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.317527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.624105 (E_RNA) where: Base-Base interactions energy: -460.625 where: short stacking energy: -178.738 Base-Backbone interact. energy: -1.747 local terms energy: -187.251672 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -47.963 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -631.975478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.975478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.948352 (E_RNA) where: Base-Base interactions energy: -441.098 where: short stacking energy: -182.430 Base-Backbone interact. energy: 0.134 local terms energy: -192.984155 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -579.111985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.698516 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.397 local terms energy: -153.284557 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -574.901414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.901414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.515651 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.187 local terms energy: -173.708141 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.614 (S_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: 376 Temperature: 0.900000 Total energy: -769.647887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.647887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.709148 (E_RNA) where: Base-Base interactions energy: -542.098 where: short stacking energy: -229.586 Base-Backbone interact. energy: -1.304 local terms energy: -226.306849 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -62.556 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: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -740.840501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.840501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.953299 (E_RNA) where: Base-Base interactions energy: -525.443 where: short stacking energy: -227.366 Base-Backbone interact. energy: -1.492 local terms energy: -214.017884 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -60.341 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -728.096088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.096088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.259391 (E_RNA) where: Base-Base interactions energy: -511.354 where: short stacking energy: -210.842 Base-Backbone interact. energy: -2.591 local terms energy: -214.314137 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -60.492 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -695.112077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.112077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.444902 (E_RNA) where: Base-Base interactions energy: -491.207 where: short stacking energy: -204.248 Base-Backbone interact. energy: -0.853 local terms energy: -203.384263 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -57.222 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -667.311806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.311806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.740430 (E_RNA) where: Base-Base interactions energy: -480.194 where: short stacking energy: -206.154 Base-Backbone interact. energy: -0.393 local terms energy: -187.153011 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -51.911 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: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -653.808789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.808789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.341775 (E_RNA) where: Base-Base interactions energy: -466.514 where: short stacking energy: -185.698 Base-Backbone interact. energy: -0.581 local terms energy: -187.247088 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -623.183567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.183567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.370669 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -189.712 Base-Backbone interact. energy: -0.347 local terms energy: -188.982258 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -632.265232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.265232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.766758 (E_RNA) where: Base-Base interactions energy: -444.930 where: short stacking energy: -181.599 Base-Backbone interact. energy: -1.207 local terms energy: -187.629844 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 1.502 (S_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: 376 Temperature: 1.300000 Total energy: -596.139676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.139676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406736 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -182.927 Base-Backbone interact. energy: 1.794 local terms energy: -170.805785 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 1.267 (S_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: 376 Temperature: 1.350000 Total energy: -576.053387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.053387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616712 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -175.002 Base-Backbone interact. energy: 0.425 local terms energy: -148.899485 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -782.538075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.538075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.677657 (E_RNA) where: Base-Base interactions energy: -552.763 where: short stacking energy: -230.435 Base-Backbone interact. energy: -1.213 local terms energy: -228.701423 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -60.543 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: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -751.888813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.888813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.961013 (E_RNA) where: Base-Base interactions energy: -525.469 where: short stacking energy: -214.389 Base-Backbone interact. energy: -2.369 local terms energy: -225.123098 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -58.904 Dist. restrs. and SS energy: 1.072 (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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -727.946007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.946007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.083905 (E_RNA) where: Base-Base interactions energy: -519.699 where: short stacking energy: -206.364 Base-Backbone interact. energy: -0.542 local terms energy: -207.842649 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -56.928 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: 377 Temperature: 1.050000 Total energy: -682.024633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.024633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.188285 (E_RNA) where: Base-Base interactions energy: -473.341 where: short stacking energy: -177.216 Base-Backbone interact. energy: -3.104 local terms energy: -205.742945 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -41.042 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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -701.141170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.141170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.620810 (E_RNA) where: Base-Base interactions energy: -484.580 where: short stacking energy: -214.591 Base-Backbone interact. energy: -0.734 local terms energy: -216.307055 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -58.581 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -671.354572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.354572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.872818 (E_RNA) where: Base-Base interactions energy: -474.829 where: short stacking energy: -192.053 Base-Backbone interact. energy: -0.906 local terms energy: -196.138562 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -54.836 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: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -623.595131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.595131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.319647 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -178.495 Base-Backbone interact. energy: -0.565 local terms energy: -187.873943 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -599.009397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.009397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427595 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -180.561 Base-Backbone interact. energy: -0.759 local terms energy: -178.461350 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -601.708518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.708518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.185165 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -180.039 Base-Backbone interact. energy: 0.180 local terms energy: -194.126090 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -45.820 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -572.089677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.089677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537207 (E_RNA) where: Base-Base interactions energy: -408.148 where: short stacking energy: -170.653 Base-Backbone interact. energy: -1.375 local terms energy: -163.014889 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -763.158646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.158646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.533599 (E_RNA) where: Base-Base interactions energy: -546.520 where: short stacking energy: -217.917 Base-Backbone interact. energy: -1.222 local terms energy: -215.791166 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -65.205 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: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -751.397758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.397758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.033948 (E_RNA) where: Base-Base interactions energy: -534.785 where: short stacking energy: -233.726 Base-Backbone interact. energy: -1.167 local terms energy: -217.081098 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -722.023191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.023191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.291389 (E_RNA) where: Base-Base interactions energy: -521.956 where: short stacking energy: -211.707 Base-Backbone interact. energy: -2.676 local terms energy: -197.659232 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -54.853 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -686.476375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.476375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.008465 (E_RNA) where: Base-Base interactions energy: -472.721 where: short stacking energy: -209.144 Base-Backbone interact. energy: -1.300 local terms energy: -212.987091 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -672.607619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.607619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.279776 (E_RNA) where: Base-Base interactions energy: -479.007 where: short stacking energy: -192.291 Base-Backbone interact. energy: -0.725 local terms energy: -193.548162 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.672 (S_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: 378 Temperature: 1.150000 Total energy: -672.841629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.841629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.516765 (E_RNA) where: Base-Base interactions energy: -465.263 where: short stacking energy: -197.735 Base-Backbone interact. energy: -1.480 local terms energy: -206.773437 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -615.921570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.921570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.841448 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -185.245 Base-Backbone interact. energy: -0.380 local terms energy: -184.099841 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 5.920 (S_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: 378 Temperature: 1.250000 Total energy: -619.920580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.920580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.531614 (E_RNA) where: Base-Base interactions energy: -444.732 where: short stacking energy: -164.998 Base-Backbone interact. energy: -1.776 local terms energy: -174.024065 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -591.196960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.952438 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.344 local terms energy: -172.907222 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -549.294794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.294794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166353 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -154.125 Base-Backbone interact. energy: -2.053 local terms energy: -163.915939 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 4.872 (S_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: 379 Temperature: 0.900000 Total energy: -783.540512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.540512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.807907 (E_RNA) where: Base-Base interactions energy: -558.301 where: short stacking energy: -229.001 Base-Backbone interact. energy: -1.967 local terms energy: -223.540190 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -63.401 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: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -740.823156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.823156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.861514 (E_RNA) where: Base-Base interactions energy: -519.938 where: short stacking energy: -211.755 Base-Backbone interact. energy: -4.331 local terms energy: -217.592691 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -736.034794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.034794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.099492 (E_RNA) where: Base-Base interactions energy: -521.401 where: short stacking energy: -215.916 Base-Backbone interact. energy: 0.518 local terms energy: -215.216821 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -60.299 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -704.406338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.406338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.642804 (E_RNA) where: Base-Base interactions energy: -496.171 where: short stacking energy: -205.408 Base-Backbone interact. energy: -0.550 local terms energy: -207.921821 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -58.967 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -664.439591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.439591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.797604 (E_RNA) where: Base-Base interactions energy: -493.001 where: short stacking energy: -189.342 Base-Backbone interact. energy: -1.097 local terms energy: -170.699042 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.117 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -671.987668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.987668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.552099 (E_RNA) where: Base-Base interactions energy: -481.880 where: short stacking energy: -189.619 Base-Backbone interact. energy: 1.018 local terms energy: -193.689938 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -632.671062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.671062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.651615 (E_RNA) where: Base-Base interactions energy: -448.410 where: short stacking energy: -196.183 Base-Backbone interact. energy: -1.633 local terms energy: -188.608050 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -615.185498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.185498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.266467 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -186.773 Base-Backbone interact. energy: -0.781 local terms energy: -188.401393 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -614.571004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.571004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.995454 (E_RNA) where: Base-Base interactions energy: -441.612 where: short stacking energy: -178.408 Base-Backbone interact. energy: -0.449 local terms energy: -172.935192 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -562.808323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.281686 (E_RNA) where: Base-Base interactions energy: -404.359 where: short stacking energy: -160.308 Base-Backbone interact. energy: -1.041 local terms energy: -157.881563 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -32.411 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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -775.046902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.046902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.713576 (E_RNA) where: Base-Base interactions energy: -542.520 where: short stacking energy: -219.999 Base-Backbone interact. energy: -0.214 local terms energy: -232.980201 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -743.310629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.310629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.500573 (E_RNA) where: Base-Base interactions energy: -534.572 where: short stacking energy: -220.942 Base-Backbone interact. energy: -3.691 local terms energy: -205.237754 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -56.387 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: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -733.970427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.970427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.680291 (E_RNA) where: Base-Base interactions energy: -519.076 where: short stacking energy: -221.322 Base-Backbone interact. energy: 0.783 local terms energy: -216.387604 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -725.194079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.194079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.741910 (E_RNA) where: Base-Base interactions energy: -510.650 where: short stacking energy: -211.532 Base-Backbone interact. energy: -0.544 local terms energy: -214.548166 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -60.934 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -677.023670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.023670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.418889 (E_RNA) where: Base-Base interactions energy: -474.101 where: short stacking energy: -195.358 Base-Backbone interact. energy: -0.415 local terms energy: -202.903247 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -41.737 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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -664.443985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.443985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.730123 (E_RNA) where: Base-Base interactions energy: -464.426 where: short stacking energy: -197.164 Base-Backbone interact. energy: -2.359 local terms energy: -197.944893 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -53.371 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -632.323509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.323509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.199080 (E_RNA) where: Base-Base interactions energy: -451.284 where: short stacking energy: -179.556 Base-Backbone interact. energy: -1.918 local terms energy: -185.996629 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -630.963411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.963411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.529644 (E_RNA) where: Base-Base interactions energy: -447.668 where: short stacking energy: -184.407 Base-Backbone interact. energy: -0.596 local terms energy: -183.265267 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.566 (S_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: 380 Temperature: 1.300000 Total energy: -573.998670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.998670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.439872 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -165.892 Base-Backbone interact. energy: -1.389 local terms energy: -166.776064 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 7.441 (S_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: 380 Temperature: 1.350000 Total energy: -610.628958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.628958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406396 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -172.712 Base-Backbone interact. energy: 0.193 local terms energy: -175.545901 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.777 (S_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: 381 Temperature: 0.900000 Total energy: -773.569208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.569208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.328206 (E_RNA) where: Base-Base interactions energy: -553.307 where: short stacking energy: -227.928 Base-Backbone interact. energy: -1.749 local terms energy: -219.271705 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -753.951329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.951329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.179655 (E_RNA) where: Base-Base interactions energy: -532.309 where: short stacking energy: -222.127 Base-Backbone interact. energy: -1.163 local terms energy: -220.708053 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -62.386 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: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -746.245989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.245989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.635183 (E_RNA) where: Base-Base interactions energy: -523.501 where: short stacking energy: -215.668 Base-Backbone interact. energy: -0.505 local terms energy: -222.629631 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -59.513 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: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -731.574650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.574650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.065460 (E_RNA) where: Base-Base interactions energy: -513.530 where: short stacking energy: -219.898 Base-Backbone interact. energy: -2.579 local terms energy: -216.956675 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -666.879400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.879400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.852484 (E_RNA) where: Base-Base interactions energy: -464.913 where: short stacking energy: -198.282 Base-Backbone interact. energy: -0.548 local terms energy: -202.391831 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -653.671941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.671941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.853253 (E_RNA) where: Base-Base interactions energy: -457.952 where: short stacking energy: -184.354 Base-Backbone interact. energy: 0.766 local terms energy: -199.667631 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -628.992176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.992176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.845283 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -185.725 Base-Backbone interact. energy: -0.494 local terms energy: -188.834158 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -643.034982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.034982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.818813 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -190.336 Base-Backbone interact. energy: -0.598 local terms energy: -198.335053 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -625.528055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.528055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.224467 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -162.253 Base-Backbone interact. energy: -1.162 local terms energy: -190.569938 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -599.639456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.973462 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.221 local terms energy: -176.193238 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -751.992532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.992532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.202155 (E_RNA) where: Base-Base interactions energy: -532.373 where: short stacking energy: -220.448 Base-Backbone interact. energy: 1.167 local terms energy: -221.995507 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -56.767 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -748.184323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.184323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.529561 (E_RNA) where: Base-Base interactions energy: -523.589 where: short stacking energy: -218.887 Base-Backbone interact. energy: -1.429 local terms energy: -223.511943 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -57.858 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -735.570155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.570155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.915105 (E_RNA) where: Base-Base interactions energy: -516.247 where: short stacking energy: -218.268 Base-Backbone interact. energy: 0.240 local terms energy: -219.908335 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -59.055 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -721.167377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.167377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.777589 (E_RNA) where: Base-Base interactions energy: -508.405 where: short stacking energy: -207.614 Base-Backbone interact. energy: -2.276 local terms energy: -212.096585 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -59.798 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -680.110295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.110295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.840240 (E_RNA) where: Base-Base interactions energy: -474.839 where: short stacking energy: -194.294 Base-Backbone interact. energy: -0.927 local terms energy: -207.074106 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -57.183 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -630.545818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.545818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.788988 (E_RNA) where: Base-Base interactions energy: -456.887 where: short stacking energy: -195.621 Base-Backbone interact. energy: -0.848 local terms energy: -174.053505 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -645.362264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.362264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.968286 (E_RNA) where: Base-Base interactions energy: -466.660 where: short stacking energy: -200.598 Base-Backbone interact. energy: -1.335 local terms energy: -177.973168 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.606 (S_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: 382 Temperature: 1.250000 Total energy: -620.849057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.849057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.891938 (E_RNA) where: Base-Base interactions energy: -429.738 where: short stacking energy: -175.299 Base-Backbone interact. energy: -0.726 local terms energy: -194.428104 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 4.043 (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: 382 Temperature: 1.300000 Total energy: -618.004356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.004356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.612303 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -178.859 Base-Backbone interact. energy: -0.267 local terms energy: -189.876333 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -622.747641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.747641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.243757 (E_RNA) where: Base-Base interactions energy: -449.804 where: short stacking energy: -173.147 Base-Backbone interact. energy: 0.219 local terms energy: -173.658151 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -775.850899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.850899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.661901 (E_RNA) where: Base-Base interactions energy: -547.460 where: short stacking energy: -216.985 Base-Backbone interact. energy: -1.057 local terms energy: -228.144980 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -751.451801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.451801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.627301 (E_RNA) where: Base-Base interactions energy: -526.530 where: short stacking energy: -217.589 Base-Backbone interact. energy: -1.267 local terms energy: -223.830443 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -60.326 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -733.055970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.055970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.236319 (E_RNA) where: Base-Base interactions energy: -512.330 where: short stacking energy: -218.800 Base-Backbone interact. energy: -1.574 local terms energy: -219.331868 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -55.826 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -700.281732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.281732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.532226 (E_RNA) where: Base-Base interactions energy: -489.840 where: short stacking energy: -201.902 Base-Backbone interact. energy: 1.588 local terms energy: -213.280433 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 1.250 (S_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: 383 Temperature: 1.100000 Total energy: -701.481699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.481699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.151663 (E_RNA) where: Base-Base interactions energy: -495.460 where: short stacking energy: -205.904 Base-Backbone interact. energy: -1.100 local terms energy: -205.591432 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -56.807 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -663.494840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.494840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.024875 (E_RNA) where: Base-Base interactions energy: -461.398 where: short stacking energy: -187.709 Base-Backbone interact. energy: -1.431 local terms energy: -201.195587 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -54.454 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -673.527253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.527253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.202121 (E_RNA) where: Base-Base interactions energy: -459.693 where: short stacking energy: -198.507 Base-Backbone interact. energy: -0.109 local terms energy: -214.399943 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. 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: -638.927469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.927469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.421086 (E_RNA) where: Base-Base interactions energy: -456.617 where: short stacking energy: -182.386 Base-Backbone interact. energy: -0.461 local terms energy: -182.343698 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -47.445 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -615.473465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.473465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.931401 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -161.343 Base-Backbone interact. energy: -2.835 local terms energy: -182.257498 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -601.495126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.495126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331733 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -175.603 Base-Backbone interact. energy: -0.819 local terms energy: -164.912557 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -768.729341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.729341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.611735 (E_RNA) where: Base-Base interactions energy: -543.305 where: short stacking energy: -227.217 Base-Backbone interact. energy: -0.971 local terms energy: -226.335906 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -739.559245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.559245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.244575 (E_RNA) where: Base-Base interactions energy: -526.196 where: short stacking energy: -220.046 Base-Backbone interact. energy: -0.573 local terms energy: -213.475300 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 0.685 (S_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: 384 Temperature: 1.000000 Total energy: -701.298485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.298485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.546040 (E_RNA) where: Base-Base interactions energy: -495.227 where: short stacking energy: -195.296 Base-Backbone interact. energy: -1.615 local terms energy: -205.703692 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -715.533970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.533970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.339849 (E_RNA) where: Base-Base interactions energy: -501.517 where: short stacking energy: -211.575 Base-Backbone interact. energy: -2.078 local terms energy: -212.744975 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -694.283455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.283455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.535009 (E_RNA) where: Base-Base interactions energy: -496.387 where: short stacking energy: -192.169 Base-Backbone interact. energy: -1.683 local terms energy: -196.465595 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -56.915 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: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -669.463338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.463338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.000592 (E_RNA) where: Base-Base interactions energy: -479.319 where: short stacking energy: -186.857 Base-Backbone interact. energy: -0.876 local terms energy: -189.805687 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -651.884350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.884350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.189198 (E_RNA) where: Base-Base interactions energy: -459.161 where: short stacking energy: -191.415 Base-Backbone interact. energy: -1.989 local terms energy: -191.039834 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.009 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: 384 Temperature: 1.250000 Total energy: -635.140846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.140846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.650143 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -183.258 Base-Backbone interact. energy: -0.543 local terms energy: -192.156941 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -48.782 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -613.304338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.304338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.165952 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -186.384 Base-Backbone interact. energy: -0.958 local terms energy: -175.828683 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -599.759938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481138 (E_RNA) where: Base-Base interactions energy: -413.788 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.037 local terms energy: -187.656198 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -759.176709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.176709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.356330 (E_RNA) where: Base-Base interactions energy: -540.424 where: short stacking energy: -226.352 Base-Backbone interact. energy: -0.532 local terms energy: -218.400464 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -61.209 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: 385 Temperature: 0.950000 Total energy: -759.623638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.623638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.849285 (E_RNA) where: Base-Base interactions energy: -537.101 where: short stacking energy: -227.694 Base-Backbone interact. energy: -2.071 local terms energy: -220.676717 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -62.050 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -708.702209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.702209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.053108 (E_RNA) where: Base-Base interactions energy: -497.427 where: short stacking energy: -198.174 Base-Backbone interact. energy: -0.721 local terms energy: -210.905562 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -48.921 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -725.210004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.210004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.397110 (E_RNA) where: Base-Base interactions energy: -521.293 where: short stacking energy: -217.477 Base-Backbone interact. energy: -1.666 local terms energy: -202.437639 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -59.856 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -682.075412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.075412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.319827 (E_RNA) where: Base-Base interactions energy: -484.096 where: short stacking energy: -207.498 Base-Backbone interact. energy: 1.012 local terms energy: -200.235885 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -660.289966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.289966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.918489 (E_RNA) where: Base-Base interactions energy: -467.174 where: short stacking energy: -187.873 Base-Backbone interact. energy: 1.553 local terms energy: -195.297953 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.629 (S_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: -625.430268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.430268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.139613 (E_RNA) where: Base-Base interactions energy: -451.911 where: short stacking energy: -180.688 Base-Backbone interact. energy: -0.746 local terms energy: -173.482413 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -627.391317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.391317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.955465 (E_RNA) where: Base-Base interactions energy: -445.376 where: short stacking energy: -182.364 Base-Backbone interact. energy: -1.082 local terms energy: -181.498302 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -633.179839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.179839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.365853 (E_RNA) where: Base-Base interactions energy: -455.945 where: short stacking energy: -193.730 Base-Backbone interact. energy: -0.626 local terms energy: -177.795483 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 1.186 (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: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -565.389614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.389614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905062 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -158.349 Base-Backbone interact. energy: 2.243 local terms energy: -186.034944 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -42.427 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: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -766.837092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.837092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.874736 (E_RNA) where: Base-Base interactions energy: -543.397 where: short stacking energy: -226.118 Base-Backbone interact. energy: -2.874 local terms energy: -221.602821 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -755.335872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.335872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.992731 (E_RNA) where: Base-Base interactions energy: -527.143 where: short stacking energy: -222.397 Base-Backbone interact. energy: -2.079 local terms energy: -226.770802 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -733.914055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.914055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.053374 (E_RNA) where: Base-Base interactions energy: -529.519 where: short stacking energy: -208.798 Base-Backbone interact. energy: 0.304 local terms energy: -204.839130 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -53.300 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: 386 Temperature: 1.050000 Total energy: -693.633976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.633976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.089122 (E_RNA) where: Base-Base interactions energy: -484.890 where: short stacking energy: -193.803 Base-Backbone interact. energy: -0.926 local terms energy: -208.273695 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -54.109 Dist. restrs. and SS energy: 0.455 (S_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: 386 Temperature: 1.100000 Total energy: -689.250495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.250495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.053723 (E_RNA) where: Base-Base interactions energy: -483.171 where: short stacking energy: -202.135 Base-Backbone interact. energy: -0.552 local terms energy: -206.330159 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -653.795408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.795408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.746940 (E_RNA) where: Base-Base interactions energy: -462.568 where: short stacking energy: -182.723 Base-Backbone interact. energy: -0.426 local terms energy: -191.752658 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.952 (S_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: 386 Temperature: 1.200000 Total energy: -633.759758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.759758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.346064 (E_RNA) where: Base-Base interactions energy: -449.556 where: short stacking energy: -192.545 Base-Backbone interact. energy: -1.042 local terms energy: -183.748124 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -611.805366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.805366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.027523 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.352 local terms energy: -174.909472 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -41.718 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -587.304945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.304945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844190 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -168.527 Base-Backbone interact. energy: 0.720 local terms energy: -171.838971 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -43.534 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: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -551.563743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.563743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.507147 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.214 local terms energy: -165.745645 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 3.943 (S_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: -767.645381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.645381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.349319 (E_RNA) where: Base-Base interactions energy: -552.024 where: short stacking energy: -207.969 Base-Backbone interact. energy: -1.067 local terms energy: -216.258216 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -755.547352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.547352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.727254 (E_RNA) where: Base-Base interactions energy: -535.766 where: short stacking energy: -215.332 Base-Backbone interact. energy: -1.500 local terms energy: -218.460813 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -55.478 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -743.266800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.266800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.007388 (E_RNA) where: Base-Base interactions energy: -519.440 where: short stacking energy: -228.607 Base-Backbone interact. energy: -1.913 local terms energy: -222.655000 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -710.560561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.560561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.061105 (E_RNA) where: Base-Base interactions energy: -512.047 where: short stacking energy: -210.346 Base-Backbone interact. energy: -0.362 local terms energy: -198.651779 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -56.767 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -694.871724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.871724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.436345 (E_RNA) where: Base-Base interactions energy: -493.139 where: short stacking energy: -207.714 Base-Backbone interact. energy: -0.343 local terms energy: -201.954365 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -51.570 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: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -659.655297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.655297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.618975 (E_RNA) where: Base-Base interactions energy: -467.155 where: short stacking energy: -179.798 Base-Backbone interact. energy: 0.459 local terms energy: -193.922224 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -640.928903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.928903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.289989 (E_RNA) where: Base-Base interactions energy: -456.099 where: short stacking energy: -185.018 Base-Backbone interact. energy: -0.404 local terms energy: -184.787523 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -45.070 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -613.843191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.843191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.903777 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -180.191 Base-Backbone interact. energy: -0.924 local terms energy: -181.446309 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -610.221965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.221965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.078036 (E_RNA) where: Base-Base interactions energy: -442.612 where: short stacking energy: -172.988 Base-Backbone interact. energy: -2.063 local terms energy: -166.403259 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -578.367212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.367212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904754 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -172.892 Base-Backbone interact. energy: -1.014 local terms energy: -171.196465 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -783.701986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.701986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.813272 (E_RNA) where: Base-Base interactions energy: -555.034 where: short stacking energy: -226.881 Base-Backbone interact. energy: -0.770 local terms energy: -228.009141 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -60.596 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: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -753.812852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.812852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.749610 (E_RNA) where: Base-Base interactions energy: -533.737 where: short stacking energy: -221.284 Base-Backbone interact. energy: -0.331 local terms energy: -220.681891 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -59.230 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -731.384977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.384977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.910382 (E_RNA) where: Base-Base interactions energy: -519.677 where: short stacking energy: -223.669 Base-Backbone interact. energy: -1.144 local terms energy: -211.088795 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -726.872047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.872047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.444244 (E_RNA) where: Base-Base interactions energy: -517.475 where: short stacking energy: -214.203 Base-Backbone interact. energy: -1.721 local terms energy: -208.247558 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -58.522 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: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -686.498285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.498285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.960860 (E_RNA) where: Base-Base interactions energy: -493.552 where: short stacking energy: -205.251 Base-Backbone interact. energy: 0.650 local terms energy: -194.058967 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -55.349 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: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -665.443542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.443542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.186133 (E_RNA) where: Base-Base interactions energy: -485.582 where: short stacking energy: -201.807 Base-Backbone interact. energy: -0.323 local terms energy: -180.281012 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -636.417715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.417715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.589313 (E_RNA) where: Base-Base interactions energy: -449.720 where: short stacking energy: -166.651 Base-Backbone interact. energy: -1.077 local terms energy: -186.792914 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -594.565478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.626312 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -174.324 Base-Backbone interact. energy: -0.798 local terms energy: -180.176513 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -591.428551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.428551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827099 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -182.404 Base-Backbone interact. energy: -1.058 local terms energy: -157.288856 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -574.427997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.427997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.784059 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -172.890 Base-Backbone interact. energy: 0.198 local terms energy: -162.679805 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -43.114 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: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -777.060000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.060000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.193209 (E_RNA) where: Base-Base interactions energy: -549.321 where: short stacking energy: -235.263 Base-Backbone interact. energy: -0.022 local terms energy: -227.849893 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -61.834 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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -737.209567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.209567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.633208 (E_RNA) where: Base-Base interactions energy: -532.727 where: short stacking energy: -222.778 Base-Backbone interact. energy: -2.312 local terms energy: -203.594098 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -58.092 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -727.785431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.785431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.318146 (E_RNA) where: Base-Base interactions energy: -515.638 where: short stacking energy: -225.622 Base-Backbone interact. energy: -1.329 local terms energy: -211.351060 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -719.195193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.195193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.246412 (E_RNA) where: Base-Base interactions energy: -522.926 where: short stacking energy: -212.213 Base-Backbone interact. energy: -1.655 local terms energy: -194.664914 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -60.314 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: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -700.126843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.126843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.557897 (E_RNA) where: Base-Base interactions energy: -485.557 where: short stacking energy: -206.652 Base-Backbone interact. energy: -2.223 local terms energy: -212.777436 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -53.268 Dist. restrs. and SS energy: 0.431 (S_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: 389 Temperature: 1.150000 Total energy: -656.026226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.026226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.394124 (E_RNA) where: Base-Base interactions energy: -452.221 where: short stacking energy: -181.294 Base-Backbone interact. energy: -3.147 local terms energy: -201.026560 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -643.290139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.290139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.852599 (E_RNA) where: Base-Base interactions energy: -469.247 where: short stacking energy: -188.169 Base-Backbone interact. energy: -0.985 local terms energy: -173.620752 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -587.093407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924648 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.376 local terms energy: -153.608410 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -577.707915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.366780 (E_RNA) where: Base-Base interactions energy: -399.901 where: short stacking energy: -166.207 Base-Backbone interact. energy: -1.039 local terms energy: -178.426309 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -591.483150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.965423 (E_RNA) where: Base-Base interactions energy: -407.751 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.247 local terms energy: -183.967176 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -759.157614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.157614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.406035 (E_RNA) where: Base-Base interactions energy: -527.928 where: short stacking energy: -227.134 Base-Backbone interact. energy: -0.492 local terms energy: -230.985283 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -57.367 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: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -757.213054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.213054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.468428 (E_RNA) where: Base-Base interactions energy: -542.328 where: short stacking energy: -224.891 Base-Backbone interact. energy: -1.971 local terms energy: -213.169841 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -61.694 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: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -726.640151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.640151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.015120 (E_RNA) where: Base-Base interactions energy: -512.313 where: short stacking energy: -204.647 Base-Backbone interact. energy: -0.842 local terms energy: -215.860406 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -732.245073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.245073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.017395 (E_RNA) where: Base-Base interactions energy: -517.482 where: short stacking energy: -220.424 Base-Backbone interact. energy: -1.784 local terms energy: -213.751410 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -61.686 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -706.547595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.547595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.777189 (E_RNA) where: Base-Base interactions energy: -515.655 where: short stacking energy: -218.129 Base-Backbone interact. energy: -0.142 local terms energy: -190.979918 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -53.290 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: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -663.619678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.619678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.330562 (E_RNA) where: Base-Base interactions energy: -463.257 where: short stacking energy: -192.479 Base-Backbone interact. energy: 0.255 local terms energy: -201.328268 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -652.937740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.937740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.306040 (E_RNA) where: Base-Base interactions energy: -468.745 where: short stacking energy: -185.701 Base-Backbone interact. energy: -2.572 local terms energy: -182.988835 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -603.815988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.412470 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -176.870 Base-Backbone interact. energy: -0.527 local terms energy: -172.051020 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -594.574555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.574555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988294 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -172.350 Base-Backbone interact. energy: -1.243 local terms energy: -158.278213 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -33.799 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -590.831845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.932839 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.213 local terms energy: -167.287749 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 1.101 (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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -763.510735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.510735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.194125 (E_RNA) where: Base-Base interactions energy: -540.587 where: short stacking energy: -231.220 Base-Backbone interact. energy: -1.862 local terms energy: -221.745318 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -757.480287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.480287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.695958 (E_RNA) where: Base-Base interactions energy: -535.056 where: short stacking energy: -219.532 Base-Backbone interact. energy: -1.772 local terms energy: -220.868252 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -58.116 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: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -740.066026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.066026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.999875 (E_RNA) where: Base-Base interactions energy: -543.829 where: short stacking energy: -221.045 Base-Backbone interact. energy: -0.761 local terms energy: -196.409209 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -703.646185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.646185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.090652 (E_RNA) where: Base-Base interactions energy: -509.019 where: short stacking energy: -220.956 Base-Backbone interact. energy: -0.175 local terms energy: -194.896397 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -59.399 Dist. restrs. and SS energy: 0.444 (S_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: 391 Temperature: 1.100000 Total energy: -694.900081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.900081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.341649 (E_RNA) where: Base-Base interactions energy: -500.103 where: short stacking energy: -210.577 Base-Backbone interact. energy: -2.142 local terms energy: -193.097099 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -53.529 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -691.449310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.449310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.845101 (E_RNA) where: Base-Base interactions energy: -486.998 where: short stacking energy: -207.465 Base-Backbone interact. energy: -3.189 local terms energy: -201.657622 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: 0.396 (S_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: 391 Temperature: 1.200000 Total energy: -637.550437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.550437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.027844 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -190.341 Base-Backbone interact. energy: -2.142 local terms energy: -200.513602 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -54.658 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: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -611.763882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.388630 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -193.405 Base-Backbone interact. energy: 0.679 local terms energy: -186.790989 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -587.312988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.312988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.920266 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.475 local terms energy: -169.018201 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -575.544610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.961680 (E_RNA) where: Base-Base interactions energy: -423.246 where: short stacking energy: -169.660 Base-Backbone interact. energy: 2.088 local terms energy: -154.804360 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -41.362 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: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -767.711912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.711912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.763694 (E_RNA) where: Base-Base interactions energy: -542.920 where: short stacking energy: -233.398 Base-Backbone interact. energy: -2.949 local terms energy: -221.894099 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -62.300 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -760.560647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.560647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.814063 (E_RNA) where: Base-Base interactions energy: -555.516 where: short stacking energy: -225.336 Base-Backbone interact. energy: -0.476 local terms energy: -204.821951 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -64.549 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: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -733.019033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.019033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.379768 (E_RNA) where: Base-Base interactions energy: -525.351 where: short stacking energy: -212.313 Base-Backbone interact. energy: -1.002 local terms energy: -208.026966 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -699.879428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.879428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.746640 (E_RNA) where: Base-Base interactions energy: -499.901 where: short stacking energy: -211.747 Base-Backbone interact. energy: -0.831 local terms energy: -200.014275 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -685.755566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.755566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.959817 (E_RNA) where: Base-Base interactions energy: -468.752 where: short stacking energy: -202.884 Base-Backbone interact. energy: -0.613 local terms energy: -216.595284 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -58.978 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: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -692.373624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.373624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.242471 (E_RNA) where: Base-Base interactions energy: -490.047 where: short stacking energy: -204.324 Base-Backbone interact. energy: -2.180 local terms energy: -201.015700 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -55.337 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -647.507679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.507679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.853496 (E_RNA) where: Base-Base interactions energy: -458.118 where: short stacking energy: -179.254 Base-Backbone interact. energy: -3.353 local terms energy: -186.382858 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -47.136 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: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -631.525494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.525494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.946609 (E_RNA) where: Base-Base interactions energy: -446.185 where: short stacking energy: -182.768 Base-Backbone interact. energy: -1.613 local terms energy: -186.149247 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -609.967543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.967543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.281886 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -180.982 Base-Backbone interact. energy: -0.500 local terms energy: -174.387463 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -42.053 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: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -604.439227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.439227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.190644 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -186.693 Base-Backbone interact. energy: -0.227 local terms energy: -180.355721 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -789.677803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.677803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.963419 (E_RNA) where: Base-Base interactions energy: -565.865 where: short stacking energy: -229.394 Base-Backbone interact. energy: -2.132 local terms energy: -221.966347 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -61.454 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -775.283214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.283214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.356961 (E_RNA) where: Base-Base interactions energy: -550.722 where: short stacking energy: -221.079 Base-Backbone interact. energy: -1.502 local terms energy: -223.133134 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -61.967 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: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -723.232080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.232080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.998173 (E_RNA) where: Base-Base interactions energy: -506.173 where: short stacking energy: -208.775 Base-Backbone interact. energy: -1.204 local terms energy: -217.621223 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -714.619529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.619529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.771409 (E_RNA) where: Base-Base interactions energy: -499.386 where: short stacking energy: -212.495 Base-Backbone interact. energy: -0.536 local terms energy: -214.849464 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -56.990 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: 393 Temperature: 1.100000 Total energy: -702.766799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.766799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.463670 (E_RNA) where: Base-Base interactions energy: -497.757 where: short stacking energy: -219.409 Base-Backbone interact. energy: -2.474 local terms energy: -204.232116 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -654.657763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.657763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.221008 (E_RNA) where: Base-Base interactions energy: -465.877 where: short stacking energy: -187.958 Base-Backbone interact. energy: 0.115 local terms energy: -189.458991 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -670.282478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.282478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.253003 (E_RNA) where: Base-Base interactions energy: -490.584 where: short stacking energy: -190.450 Base-Backbone interact. energy: -0.929 local terms energy: -179.740083 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -608.490251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.936206 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -176.756 Base-Backbone interact. energy: -1.840 local terms energy: -175.330471 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -624.450207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.450207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.801190 (E_RNA) where: Base-Base interactions energy: -445.237 where: short stacking energy: -181.653 Base-Backbone interact. energy: -2.139 local terms energy: -177.424606 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.739 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -574.601497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.601497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.146164 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -165.249 Base-Backbone interact. energy: 1.140 local terms energy: -165.807438 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -769.665075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.665075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.787313 (E_RNA) where: Base-Base interactions energy: -537.075 where: short stacking energy: -221.903 Base-Backbone interact. energy: -2.723 local terms energy: -229.989318 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -63.339 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: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -763.660844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.660844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.885338 (E_RNA) where: Base-Base interactions energy: -544.941 where: short stacking energy: -228.049 Base-Backbone interact. energy: -0.822 local terms energy: -218.122259 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -58.361 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -735.856490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.856490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.727298 (E_RNA) where: Base-Base interactions energy: -514.701 where: short stacking energy: -210.233 Base-Backbone interact. energy: -1.217 local terms energy: -220.809663 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -706.582586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.582586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.724424 (E_RNA) where: Base-Base interactions energy: -499.961 where: short stacking energy: -204.922 Base-Backbone interact. energy: -0.668 local terms energy: -206.096035 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -50.601 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: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -680.409555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.409555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.325703 (E_RNA) where: Base-Base interactions energy: -494.273 where: short stacking energy: -205.638 Base-Backbone interact. energy: -0.711 local terms energy: -186.342214 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -662.700334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.700334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.980481 (E_RNA) where: Base-Base interactions energy: -481.215 where: short stacking energy: -183.433 Base-Backbone interact. energy: -2.891 local terms energy: -178.874827 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -43.711 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -622.066014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.066014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.399199 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -179.628 Base-Backbone interact. energy: -0.681 local terms energy: -178.410960 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -46.639 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -646.427007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.427007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.708390 (E_RNA) where: Base-Base interactions energy: -456.127 where: short stacking energy: -197.589 Base-Backbone interact. energy: -2.298 local terms energy: -189.282687 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -620.201439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.201439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.414184 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -180.682 Base-Backbone interact. energy: -1.945 local terms energy: -187.098686 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: 1.213 (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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -596.038484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468410 (E_RNA) where: Base-Base interactions energy: -405.489 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.637 local terms energy: -191.342406 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -761.588152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.588152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.753198 (E_RNA) where: Base-Base interactions energy: -528.068 where: short stacking energy: -217.368 Base-Backbone interact. energy: -0.728 local terms energy: -232.957914 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -63.123 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: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -751.600819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.600819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.701900 (E_RNA) where: Base-Base interactions energy: -542.573 where: short stacking energy: -233.773 Base-Backbone interact. energy: -0.812 local terms energy: -208.316507 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -60.277 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -744.598169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.598169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.615386 (E_RNA) where: Base-Base interactions energy: -530.721 where: short stacking energy: -224.090 Base-Backbone interact. energy: -2.758 local terms energy: -212.136062 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -692.786558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.786558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.204768 (E_RNA) where: Base-Base interactions energy: -497.529 where: short stacking energy: -204.980 Base-Backbone interact. energy: 1.668 local terms energy: -197.344446 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -57.307 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -702.884230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.884230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.902660 (E_RNA) where: Base-Base interactions energy: -495.116 where: short stacking energy: -210.796 Base-Backbone interact. energy: -0.401 local terms energy: -210.384743 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -659.987614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.987614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.545938 (E_RNA) where: Base-Base interactions energy: -457.002 where: short stacking energy: -198.716 Base-Backbone interact. energy: 0.069 local terms energy: -203.612483 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -636.058521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.058521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.521992 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -180.770 Base-Backbone interact. energy: -2.687 local terms energy: -204.249232 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -50.215 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -640.160720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.160720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.811959 (E_RNA) where: Base-Base interactions energy: -460.308 where: short stacking energy: -194.671 Base-Backbone interact. energy: -1.034 local terms energy: -179.470155 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -55.063 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -621.850998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.850998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.489805 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.772 local terms energy: -179.284349 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -589.743989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.236699 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -174.569 Base-Backbone interact. energy: -0.427 local terms energy: -177.429757 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -42.054 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -773.242744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.242744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.726954 (E_RNA) where: Base-Base interactions energy: -539.978 where: short stacking energy: -222.686 Base-Backbone interact. energy: -1.353 local terms energy: -233.395348 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -768.268519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.268519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.796033 (E_RNA) where: Base-Base interactions energy: -538.650 where: short stacking energy: -232.891 Base-Backbone interact. energy: -2.249 local terms energy: -227.896805 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -731.945626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.945626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.454752 (E_RNA) where: Base-Base interactions energy: -512.093 where: short stacking energy: -213.257 Base-Backbone interact. energy: -0.839 local terms energy: -221.523216 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -710.013872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.013872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.361652 (E_RNA) where: Base-Base interactions energy: -490.461 where: short stacking energy: -209.115 Base-Backbone interact. energy: -1.180 local terms energy: -218.721305 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -59.010 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: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -680.719073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.719073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.904987 (E_RNA) where: Base-Base interactions energy: -482.164 where: short stacking energy: -202.908 Base-Backbone interact. energy: -1.072 local terms energy: -198.668022 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -54.487 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -676.285880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.285880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.524161 (E_RNA) where: Base-Base interactions energy: -471.466 where: short stacking energy: -187.304 Base-Backbone interact. energy: -0.507 local terms energy: -204.550413 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -50.883 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -645.766649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.766649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.569021 (E_RNA) where: Base-Base interactions energy: -452.951 where: short stacking energy: -189.356 Base-Backbone interact. energy: -0.532 local terms energy: -193.086237 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -55.382 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -607.872294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.872294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.532399 (E_RNA) where: Base-Base interactions energy: -427.444 where: short stacking energy: -181.551 Base-Backbone interact. energy: -1.746 local terms energy: -180.342436 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -608.588997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.588997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.034011 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -176.098 Base-Backbone interact. energy: -0.065 local terms energy: -187.686423 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -607.242467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.242467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764952 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.947 local terms energy: -186.813033 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -768.791913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.791913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.045655 (E_RNA) where: Base-Base interactions energy: -540.422 where: short stacking energy: -220.510 Base-Backbone interact. energy: 1.330 local terms energy: -230.953680 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -62.181 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -757.297874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.297874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.488689 (E_RNA) where: Base-Base interactions energy: -535.385 where: short stacking energy: -228.167 Base-Backbone interact. energy: -0.593 local terms energy: -221.510403 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -62.052 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: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -742.211999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.211999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.175506 (E_RNA) where: Base-Base interactions energy: -525.416 where: short stacking energy: -221.811 Base-Backbone interact. energy: -1.141 local terms energy: -218.618816 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -704.932820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.932820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.209443 (E_RNA) where: Base-Base interactions energy: -497.104 where: short stacking energy: -212.248 Base-Backbone interact. energy: 0.246 local terms energy: -208.351955 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -50.885 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: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -696.928638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.928638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.384935 (E_RNA) where: Base-Base interactions energy: -491.108 where: short stacking energy: -197.991 Base-Backbone interact. energy: -2.837 local terms energy: -203.440071 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -658.398908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.398908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.726898 (E_RNA) where: Base-Base interactions energy: -462.697 where: short stacking energy: -202.223 Base-Backbone interact. energy: -0.863 local terms energy: -195.167280 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -53.866 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -643.084070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.084070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.490891 (E_RNA) where: Base-Base interactions energy: -466.955 where: short stacking energy: -195.782 Base-Backbone interact. energy: -1.680 local terms energy: -174.855187 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -46.768 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -637.180039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.180039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.281203 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -192.965 Base-Backbone interact. energy: -1.205 local terms energy: -194.244173 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 1.101 (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: 397 Temperature: 1.300000 Total energy: -604.016170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.016170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.526194 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -169.196 Base-Backbone interact. energy: 0.359 local terms energy: -174.827118 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -618.477278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.477278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.865307 (E_RNA) where: Base-Base interactions energy: -445.873 where: short stacking energy: -188.906 Base-Backbone interact. energy: -0.513 local terms energy: -175.479653 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -775.200458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.200458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.250744 (E_RNA) where: Base-Base interactions energy: -543.744 where: short stacking energy: -222.697 Base-Backbone interact. energy: -3.485 local terms energy: -229.021740 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -769.249021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.249021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.703944 (E_RNA) where: Base-Base interactions energy: -538.394 where: short stacking energy: -228.891 Base-Backbone interact. energy: -2.456 local terms energy: -228.853986 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -752.415107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.415107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.038363 (E_RNA) where: Base-Base interactions energy: -542.482 where: short stacking energy: -228.141 Base-Backbone interact. energy: -1.111 local terms energy: -211.445463 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -706.590366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.590366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.975852 (E_RNA) where: Base-Base interactions energy: -481.842 where: short stacking energy: -217.939 Base-Backbone interact. energy: -1.665 local terms energy: -223.469297 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -61.371 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -706.379896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.379896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.085673 (E_RNA) where: Base-Base interactions energy: -502.208 where: short stacking energy: -205.213 Base-Backbone interact. energy: -0.989 local terms energy: -203.889052 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -54.316 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -671.091802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.091802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.949182 (E_RNA) where: Base-Base interactions energy: -481.252 where: short stacking energy: -186.429 Base-Backbone interact. energy: -1.701 local terms energy: -188.996844 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -656.799497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.799497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.542821 (E_RNA) where: Base-Base interactions energy: -461.345 where: short stacking energy: -193.705 Base-Backbone interact. energy: -1.123 local terms energy: -195.074680 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -611.412071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.412071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.869816 (E_RNA) where: Base-Base interactions energy: -446.677 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.686 local terms energy: -164.506432 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -622.487524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.487524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.436749 (E_RNA) where: Base-Base interactions energy: -443.190 where: short stacking energy: -191.475 Base-Backbone interact. energy: -2.169 local terms energy: -178.077730 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -594.430628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.430628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.154073 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -170.762 Base-Backbone interact. energy: -1.764 local terms energy: -176.706885 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -770.468113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.468113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.316393 (E_RNA) where: Base-Base interactions energy: -564.306 where: short stacking energy: -221.908 Base-Backbone interact. energy: -0.158 local terms energy: -206.853093 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -58.596 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -761.451746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.451746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.834872 (E_RNA) where: Base-Base interactions energy: -536.084 where: short stacking energy: -244.251 Base-Backbone interact. energy: -2.031 local terms energy: -225.719861 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -753.630752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.630752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.875283 (E_RNA) where: Base-Base interactions energy: -544.870 where: short stacking energy: -215.890 Base-Backbone interact. energy: -2.327 local terms energy: -206.678789 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -55.084 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -692.354727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.354727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.998142 (E_RNA) where: Base-Base interactions energy: -480.340 where: short stacking energy: -203.777 Base-Backbone interact. energy: -0.009 local terms energy: -212.649143 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -697.450460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.450460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.765683 (E_RNA) where: Base-Base interactions energy: -492.572 where: short stacking energy: -204.154 Base-Backbone interact. energy: 0.251 local terms energy: -205.444835 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -54.094 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -666.983365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.983365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.119271 (E_RNA) where: Base-Base interactions energy: -491.070 where: short stacking energy: -203.454 Base-Backbone interact. energy: 0.252 local terms energy: -176.301227 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.376 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -647.422228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.422228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.828137 (E_RNA) where: Base-Base interactions energy: -461.154 where: short stacking energy: -181.186 Base-Backbone interact. energy: -1.937 local terms energy: -184.736657 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -621.986504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.986504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.362134 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -168.798 Base-Backbone interact. energy: -1.749 local terms energy: -186.326516 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -39.990 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -599.865750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.862228 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.066 local terms energy: -196.091555 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 2.996 (S_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: 399 Temperature: 1.350000 Total energy: -576.220891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.220891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.821341 (E_RNA) where: Base-Base interactions energy: -417.827 where: short stacking energy: -165.102 Base-Backbone interact. energy: -2.133 local terms energy: -156.861445 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -51.509 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: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -762.439814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.439814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.268120 (E_RNA) where: Base-Base interactions energy: -546.016 where: short stacking energy: -231.816 Base-Backbone interact. energy: -1.067 local terms energy: -218.185784 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -743.058763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.058763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.105617 (E_RNA) where: Base-Base interactions energy: -514.400 where: short stacking energy: -211.694 Base-Backbone interact. energy: -0.744 local terms energy: -227.961326 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -56.381 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -755.492385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.492385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.801647 (E_RNA) where: Base-Base interactions energy: -540.607 where: short stacking energy: -227.899 Base-Backbone interact. energy: -1.992 local terms energy: -213.202660 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -58.965 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -693.686342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.686342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.501991 (E_RNA) where: Base-Base interactions energy: -497.657 where: short stacking energy: -215.062 Base-Backbone interact. energy: -0.505 local terms energy: -196.339545 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -664.490355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.490355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.635531 (E_RNA) where: Base-Base interactions energy: -482.039 where: short stacking energy: -198.243 Base-Backbone interact. energy: -0.613 local terms energy: -181.983845 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -53.853 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -655.642515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.642515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.804641 (E_RNA) where: Base-Base interactions energy: -463.029 where: short stacking energy: -198.329 Base-Backbone interact. energy: -0.470 local terms energy: -192.305658 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.910 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: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -626.437433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.437433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.404233 (E_RNA) where: Base-Base interactions energy: -460.111 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.216 local terms energy: -168.077010 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -627.118337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.118337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.550756 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -181.802 Base-Backbone interact. energy: -0.430 local terms energy: -188.412956 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -600.507973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.507973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443179 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -160.903 Base-Backbone interact. energy: 0.255 local terms energy: -181.907849 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -582.745122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.745122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980799 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -168.914 Base-Backbone interact. energy: -2.409 local terms energy: -160.987534 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -758.789786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.789786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.195111 (E_RNA) where: Base-Base interactions energy: -525.878 where: short stacking energy: -234.255 Base-Backbone interact. energy: 0.668 local terms energy: -234.985220 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -62.812 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -769.711570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.711570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.045936 (E_RNA) where: Base-Base interactions energy: -544.452 where: short stacking energy: -219.670 Base-Backbone interact. energy: -1.571 local terms energy: -224.023449 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -63.267 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: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -732.627168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.627168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.066354 (E_RNA) where: Base-Base interactions energy: -523.920 where: short stacking energy: -205.058 Base-Backbone interact. energy: -2.472 local terms energy: -207.674865 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -705.191650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.191650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.011488 (E_RNA) where: Base-Base interactions energy: -504.089 where: short stacking energy: -199.517 Base-Backbone interact. energy: -2.173 local terms energy: -199.749994 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -58.480 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -668.365128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.365128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.802813 (E_RNA) where: Base-Base interactions energy: -471.063 where: short stacking energy: -204.246 Base-Backbone interact. energy: -2.294 local terms energy: -195.445890 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.731 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: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -641.447804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.447804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.104858 (E_RNA) where: Base-Base interactions energy: -464.110 where: short stacking energy: -177.785 Base-Backbone interact. energy: -0.546 local terms energy: -178.448616 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -640.266800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.266800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.480933 (E_RNA) where: Base-Base interactions energy: -465.315 where: short stacking energy: -187.978 Base-Backbone interact. energy: -0.341 local terms energy: -174.825370 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -41.768 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -613.847097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.847097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.127600 (E_RNA) where: Base-Base interactions energy: -442.083 where: short stacking energy: -169.516 Base-Backbone interact. energy: -1.960 local terms energy: -170.084478 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -36.831 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -611.830307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.830307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.328810 (E_RNA) where: Base-Base interactions energy: -454.593 where: short stacking energy: -174.411 Base-Backbone interact. energy: 0.314 local terms energy: -159.049703 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -580.553972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.553972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.544333 (E_RNA) where: Base-Base interactions energy: -426.694 where: short stacking energy: -169.109 Base-Backbone interact. energy: -1.961 local terms energy: -152.888923 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -752.229384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.229384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.532375 (E_RNA) where: Base-Base interactions energy: -523.769 where: short stacking energy: -213.427 Base-Backbone interact. energy: -1.158 local terms energy: -227.605681 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -60.651 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: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -755.832201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.832201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.655608 (E_RNA) where: Base-Base interactions energy: -545.739 where: short stacking energy: -231.934 Base-Backbone interact. energy: -0.938 local terms energy: -209.979239 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -58.158 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -744.890135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.890135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.985436 (E_RNA) where: Base-Base interactions energy: -519.399 where: short stacking energy: -216.925 Base-Backbone interact. energy: -2.042 local terms energy: -225.544101 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -60.334 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -704.419115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.419115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.409733 (E_RNA) where: Base-Base interactions energy: -491.782 where: short stacking energy: -208.436 Base-Backbone interact. energy: -0.418 local terms energy: -214.210156 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -655.038076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.038076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.429779 (E_RNA) where: Base-Base interactions energy: -465.387 where: short stacking energy: -202.626 Base-Backbone interact. energy: -0.994 local terms energy: -189.048627 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -53.293 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: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -675.703014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.703014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.323775 (E_RNA) where: Base-Base interactions energy: -471.790 where: short stacking energy: -210.424 Base-Backbone interact. energy: -0.713 local terms energy: -203.819911 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -644.735648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.735648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.068560 (E_RNA) where: Base-Base interactions energy: -466.074 where: short stacking energy: -192.812 Base-Backbone interact. energy: 1.175 local terms energy: -180.169345 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -46.758 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -604.618140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.618140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.251306 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -178.936 Base-Backbone interact. energy: -1.731 local terms energy: -181.262432 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -582.317551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039306 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -166.607 Base-Backbone interact. energy: 0.531 local terms energy: -165.836139 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -566.099141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.098090 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -156.012 Base-Backbone interact. energy: 0.312 local terms energy: -166.541926 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -759.632995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.632995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.796272 (E_RNA) where: Base-Base interactions energy: -546.900 where: short stacking energy: -218.413 Base-Backbone interact. energy: -2.691 local terms energy: -210.205979 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -61.689 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: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -756.820489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.820489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.303010 (E_RNA) where: Base-Base interactions energy: -530.593 where: short stacking energy: -222.734 Base-Backbone interact. energy: 3.476 local terms energy: -230.186064 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -68.263 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -744.342869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.342869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.345787 (E_RNA) where: Base-Base interactions energy: -527.184 where: short stacking energy: -218.103 Base-Backbone interact. energy: -0.115 local terms energy: -218.046794 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -726.256696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.256696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.818928 (E_RNA) where: Base-Base interactions energy: -511.967 where: short stacking energy: -216.467 Base-Backbone interact. energy: -1.353 local terms energy: -213.499165 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -666.455549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.455549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.172115 (E_RNA) where: Base-Base interactions energy: -467.636 where: short stacking energy: -194.436 Base-Backbone interact. energy: -2.040 local terms energy: -197.495418 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -647.887886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.887886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.443250 (E_RNA) where: Base-Base interactions energy: -453.707 where: short stacking energy: -181.200 Base-Backbone interact. energy: -1.291 local terms energy: -194.444624 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -656.650007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.650007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.797643 (E_RNA) where: Base-Base interactions energy: -473.127 where: short stacking energy: -176.740 Base-Backbone interact. energy: 0.543 local terms energy: -184.214068 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -50.485 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: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -629.676972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.676972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.394187 (E_RNA) where: Base-Base interactions energy: -444.578 where: short stacking energy: -183.839 Base-Backbone interact. energy: -2.176 local terms energy: -183.640124 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -578.660725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.660725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407970 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.656 local terms energy: -173.784384 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -591.755209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863480 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -175.512 Base-Backbone interact. energy: 2.112 local terms energy: -189.609263 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 2.108 (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: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -771.657419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.657419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.657631 (E_RNA) where: Base-Base interactions energy: -549.253 where: short stacking energy: -234.127 Base-Backbone interact. energy: -1.250 local terms energy: -222.154425 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -749.257301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.257301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.765553 (E_RNA) where: Base-Base interactions energy: -531.438 where: short stacking energy: -222.025 Base-Backbone interact. energy: -1.336 local terms energy: -216.991510 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -58.894 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -755.984766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.984766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.164670 (E_RNA) where: Base-Base interactions energy: -527.495 where: short stacking energy: -224.349 Base-Backbone interact. energy: -2.256 local terms energy: -226.413625 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -66.337 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: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -717.178170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.178170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.199754 (E_RNA) where: Base-Base interactions energy: -508.856 where: short stacking energy: -202.753 Base-Backbone interact. energy: 0.791 local terms energy: -210.134578 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -682.763888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.763888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.852512 (E_RNA) where: Base-Base interactions energy: -488.461 where: short stacking energy: -195.028 Base-Backbone interact. energy: -0.087 local terms energy: -196.304331 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -673.307128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.307128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.655403 (E_RNA) where: Base-Base interactions energy: -483.882 where: short stacking energy: -197.026 Base-Backbone interact. energy: -0.745 local terms energy: -189.028410 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -51.109 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: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -638.066484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.066484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.223576 (E_RNA) where: Base-Base interactions energy: -462.401 where: short stacking energy: -197.363 Base-Backbone interact. energy: -0.778 local terms energy: -175.044058 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.390 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: 404 Temperature: 1.250000 Total energy: -597.049063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.734073 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -188.244 Base-Backbone interact. energy: 0.278 local terms energy: -168.030432 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -616.246340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.246340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.197290 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -177.838 Base-Backbone interact. energy: -1.675 local terms energy: -177.903972 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -556.519766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.519766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519884 (E_RNA) where: Base-Base interactions energy: -397.298 where: short stacking energy: -136.337 Base-Backbone interact. energy: 1.162 local terms energy: -164.383788 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 4.000 (S_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: 405 Temperature: 0.900000 Total energy: -764.959175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.959175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.016285 (E_RNA) where: Base-Base interactions energy: -533.530 where: short stacking energy: -236.628 Base-Backbone interact. energy: -0.525 local terms energy: -231.961897 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -764.581875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.581875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.871353 (E_RNA) where: Base-Base interactions energy: -546.036 where: short stacking energy: -220.052 Base-Backbone interact. energy: -0.896 local terms energy: -217.939475 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -57.865 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: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -739.411216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.411216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.809103 (E_RNA) where: Base-Base interactions energy: -533.745 where: short stacking energy: -220.945 Base-Backbone interact. energy: 0.886 local terms energy: -206.950127 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -60.867 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: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -703.837482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.837482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.337942 (E_RNA) where: Base-Base interactions energy: -490.033 where: short stacking energy: -202.654 Base-Backbone interact. energy: -0.799 local terms energy: -214.506036 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -716.527946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.527946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.307123 (E_RNA) where: Base-Base interactions energy: -517.220 where: short stacking energy: -199.515 Base-Backbone interact. energy: -0.564 local terms energy: -199.523519 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -669.205278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.205278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.080290 (E_RNA) where: Base-Base interactions energy: -474.062 where: short stacking energy: -197.364 Base-Backbone interact. energy: -1.330 local terms energy: -194.688491 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -633.888262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.888262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.111993 (E_RNA) where: Base-Base interactions energy: -452.640 where: short stacking energy: -187.743 Base-Backbone interact. energy: -2.699 local terms energy: -178.773097 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -43.653 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: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -609.458039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.458039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.128795 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -194.537 Base-Backbone interact. energy: -0.847 local terms energy: -186.172112 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -51.190 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -586.799079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.799079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.398835 (E_RNA) where: Base-Base interactions energy: -423.402 where: short stacking energy: -176.369 Base-Backbone interact. energy: -2.691 local terms energy: -161.306520 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -47.720 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: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -556.285350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.285350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547280 (E_RNA) where: Base-Base interactions energy: -387.733 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.188 local terms energy: -169.626791 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -793.039472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.039472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.188892 (E_RNA) where: Base-Base interactions energy: -555.625 where: short stacking energy: -227.426 Base-Backbone interact. energy: -1.136 local terms energy: -236.428492 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -60.691 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: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -755.730879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.730879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.517145 (E_RNA) where: Base-Base interactions energy: -539.614 where: short stacking energy: -221.664 Base-Backbone interact. energy: -0.863 local terms energy: -216.040321 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -63.151 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -748.102943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.102943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.140505 (E_RNA) where: Base-Base interactions energy: -532.364 where: short stacking energy: -229.011 Base-Backbone interact. energy: 0.084 local terms energy: -216.861163 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -711.589848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.589848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.745164 (E_RNA) where: Base-Base interactions energy: -494.327 where: short stacking energy: -206.541 Base-Backbone interact. energy: -1.714 local terms energy: -216.704454 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -715.631407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.631407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.923533 (E_RNA) where: Base-Base interactions energy: -501.259 where: short stacking energy: -203.665 Base-Backbone interact. energy: -1.647 local terms energy: -213.017425 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -58.696 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: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -667.270987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.270987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.247471 (E_RNA) where: Base-Base interactions energy: -481.805 where: short stacking energy: -190.080 Base-Backbone interact. energy: 2.465 local terms energy: -188.907445 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -649.614337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.614337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.789084 (E_RNA) where: Base-Base interactions energy: -466.068 where: short stacking energy: -189.335 Base-Backbone interact. energy: -0.512 local terms energy: -183.208578 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -45.880 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: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -618.732852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.732852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.182334 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -164.199 Base-Backbone interact. energy: -2.744 local terms energy: -171.871706 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.449 (S_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: 406 Temperature: 1.300000 Total energy: -599.962039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.962039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.685324 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -181.932 Base-Backbone interact. energy: 1.855 local terms energy: -182.891712 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -37.736 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: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -580.044293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.044293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.695635 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -159.897 Base-Backbone interact. energy: -2.391 local terms energy: -166.178947 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -767.590885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.590885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.747346 (E_RNA) where: Base-Base interactions energy: -547.295 where: short stacking energy: -220.195 Base-Backbone interact. energy: -1.881 local terms energy: -218.571368 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -60.890 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: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -753.979414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.979414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.544941 (E_RNA) where: Base-Base interactions energy: -531.789 where: short stacking energy: -231.207 Base-Backbone interact. energy: -2.283 local terms energy: -220.472756 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -720.465232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.465232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.174751 (E_RNA) where: Base-Base interactions energy: -498.280 where: short stacking energy: -216.963 Base-Backbone interact. energy: -0.692 local terms energy: -222.202302 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -53.375 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -711.759568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.759568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.932617 (E_RNA) where: Base-Base interactions energy: -496.155 where: short stacking energy: -220.789 Base-Backbone interact. energy: -0.044 local terms energy: -216.732956 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -63.490 Dist. restrs. and SS energy: 1.173 (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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -698.100820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.100820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.518276 (E_RNA) where: Base-Base interactions energy: -499.892 where: short stacking energy: -222.276 Base-Backbone interact. energy: -0.786 local terms energy: -197.840374 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -56.846 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: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -649.246051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.246051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.075968 (E_RNA) where: Base-Base interactions energy: -456.947 where: short stacking energy: -190.322 Base-Backbone interact. energy: -1.455 local terms energy: -191.673027 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -633.813686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.813686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.295772 (E_RNA) where: Base-Base interactions energy: -453.644 where: short stacking energy: -179.972 Base-Backbone interact. energy: -0.260 local terms energy: -181.392036 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -600.440479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.260058 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -159.777 Base-Backbone interact. energy: 0.216 local terms energy: -177.930705 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -614.039867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.039867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.548972 (E_RNA) where: Base-Base interactions energy: -435.064 where: short stacking energy: -175.121 Base-Backbone interact. energy: 1.034 local terms energy: -180.518854 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -47.828 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: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -597.074409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.074409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.525886 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -166.834 Base-Backbone interact. energy: -1.664 local terms energy: -168.595538 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -780.888176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.888176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.021528 (E_RNA) where: Base-Base interactions energy: -550.674 where: short stacking energy: -240.487 Base-Backbone interact. energy: -1.358 local terms energy: -228.989681 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -63.681 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -747.901989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.901989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.603992 (E_RNA) where: Base-Base interactions energy: -522.599 where: short stacking energy: -224.987 Base-Backbone interact. energy: -0.489 local terms energy: -225.516392 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -64.184 Dist. restrs. and SS energy: 0.702 (S_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: 408 Temperature: 1.000000 Total energy: -729.499869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.499869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.563886 (E_RNA) where: Base-Base interactions energy: -525.161 where: short stacking energy: -224.658 Base-Backbone interact. energy: -0.289 local terms energy: -204.113701 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -53.834 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -728.353856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.353856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.017330 (E_RNA) where: Base-Base interactions energy: -520.573 where: short stacking energy: -225.774 Base-Backbone interact. energy: -2.039 local terms energy: -206.404750 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -700.155242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.155242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.657248 (E_RNA) where: Base-Base interactions energy: -488.834 where: short stacking energy: -208.702 Base-Backbone interact. energy: -0.854 local terms energy: -210.969026 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -57.343 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -667.173018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.173018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.578159 (E_RNA) where: Base-Base interactions energy: -480.472 where: short stacking energy: -195.289 Base-Backbone interact. energy: 0.438 local terms energy: -187.544179 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.405 (S_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: 408 Temperature: 1.200000 Total energy: -625.391140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.391140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.041805 (E_RNA) where: Base-Base interactions energy: -444.051 where: short stacking energy: -189.230 Base-Backbone interact. energy: 1.826 local terms energy: -183.816994 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -635.270422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.270422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.894087 (E_RNA) where: Base-Base interactions energy: -454.757 where: short stacking energy: -200.831 Base-Backbone interact. energy: -1.487 local terms energy: -179.650225 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.624 (S_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: 408 Temperature: 1.300000 Total energy: -605.164043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.164043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.501369 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -181.591 Base-Backbone interact. energy: -0.332 local terms energy: -185.609978 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -54.127 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -564.654132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.654132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.409122 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -148.536 Base-Backbone interact. energy: -1.523 local terms energy: -173.167854 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -782.137880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.137880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.601066 (E_RNA) where: Base-Base interactions energy: -559.022 where: short stacking energy: -247.496 Base-Backbone interact. energy: -0.433 local terms energy: -223.146862 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -66.373 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: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -745.698121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.698121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.266374 (E_RNA) where: Base-Base interactions energy: -512.464 where: short stacking energy: -217.388 Base-Backbone interact. energy: -1.329 local terms energy: -233.472968 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -722.588846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.588846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.507078 (E_RNA) where: Base-Base interactions energy: -517.076 where: short stacking energy: -213.691 Base-Backbone interact. energy: -0.509 local terms energy: -205.922399 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -59.255 Dist. restrs. and SS energy: 0.918 (S_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: 409 Temperature: 1.050000 Total energy: -709.889526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.889526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.683946 (E_RNA) where: Base-Base interactions energy: -512.845 where: short stacking energy: -208.275 Base-Backbone interact. energy: 0.571 local terms energy: -200.409817 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -696.014877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.014877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.445381 (E_RNA) where: Base-Base interactions energy: -489.909 where: short stacking energy: -216.869 Base-Backbone interact. energy: -1.307 local terms energy: -205.229058 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.431 (S_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: 409 Temperature: 1.150000 Total energy: -655.280339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.280339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.639928 (E_RNA) where: Base-Base interactions energy: -453.323 where: short stacking energy: -182.577 Base-Backbone interact. energy: -0.948 local terms energy: -201.369438 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -45.373 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -622.293265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.293265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.046096 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -187.566 Base-Backbone interact. energy: -1.896 local terms energy: -178.805892 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -627.200727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.200727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.149920 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -181.667 Base-Backbone interact. energy: -1.684 local terms energy: -186.156932 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -579.586827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.598111 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.625 local terms energy: -161.752947 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -573.400569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.400569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571332 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -173.359 Base-Backbone interact. energy: 1.680 local terms energy: -157.815815 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -772.387436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.387436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.466260 (E_RNA) where: Base-Base interactions energy: -546.626 where: short stacking energy: -222.411 Base-Backbone interact. energy: -0.428 local terms energy: -225.412946 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -62.701 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: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -759.354252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.354252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.084752 (E_RNA) where: Base-Base interactions energy: -529.090 where: short stacking energy: -222.783 Base-Backbone interact. energy: 0.343 local terms energy: -232.337699 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -727.248466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.248466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.802177 (E_RNA) where: Base-Base interactions energy: -515.515 where: short stacking energy: -201.307 Base-Backbone interact. energy: -2.014 local terms energy: -213.272377 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -712.139642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.139642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.965000 (E_RNA) where: Base-Base interactions energy: -496.344 where: short stacking energy: -213.088 Base-Backbone interact. energy: -2.532 local terms energy: -214.089195 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -701.789825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.789825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.160219 (E_RNA) where: Base-Base interactions energy: -493.956 where: short stacking energy: -199.447 Base-Backbone interact. energy: -1.618 local terms energy: -206.586146 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: 0.370 (S_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: 410 Temperature: 1.150000 Total energy: -666.013745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.013745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.108247 (E_RNA) where: Base-Base interactions energy: -469.706 where: short stacking energy: -184.301 Base-Backbone interact. energy: -1.698 local terms energy: -195.703409 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 1.095 (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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -683.832023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.832023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.166490 (E_RNA) where: Base-Base interactions energy: -489.142 where: short stacking energy: -195.354 Base-Backbone interact. energy: -0.131 local terms energy: -194.893091 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -52.784 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -628.598890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.598890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.926041 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.473 local terms energy: -189.693213 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -40.658 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: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -611.838017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.838017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.849762 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -180.978 Base-Backbone interact. energy: -2.069 local terms energy: -176.735934 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -558.471202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.471202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988220 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -172.376 Base-Backbone interact. energy: -2.405 local terms energy: -167.426228 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 8.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -779.352756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.352756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.543022 (E_RNA) where: Base-Base interactions energy: -546.403 where: short stacking energy: -240.071 Base-Backbone interact. energy: -1.857 local terms energy: -231.283096 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -66.129 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: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -765.013210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.013210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.258115 (E_RNA) where: Base-Base interactions energy: -546.613 where: short stacking energy: -214.367 Base-Backbone interact. energy: -1.376 local terms energy: -218.269153 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -731.351100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.351100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.036530 (E_RNA) where: Base-Base interactions energy: -507.093 where: short stacking energy: -207.051 Base-Backbone interact. energy: -1.663 local terms energy: -225.280801 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -691.762766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.762766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.877152 (E_RNA) where: Base-Base interactions energy: -496.576 where: short stacking energy: -201.428 Base-Backbone interact. energy: -0.300 local terms energy: -196.000841 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -701.248974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.248974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.016125 (E_RNA) where: Base-Base interactions energy: -501.530 where: short stacking energy: -203.588 Base-Backbone interact. energy: -3.044 local terms energy: -197.441718 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -664.117769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.117769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.496679 (E_RNA) where: Base-Base interactions energy: -474.425 where: short stacking energy: -197.602 Base-Backbone interact. energy: -2.084 local terms energy: -187.987595 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -50.408 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -651.988178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.988178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.651311 (E_RNA) where: Base-Base interactions energy: -462.084 where: short stacking energy: -183.572 Base-Backbone interact. energy: -0.949 local terms energy: -189.618759 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -613.598464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.598464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.400216 (E_RNA) where: Base-Base interactions energy: -431.295 where: short stacking energy: -162.635 Base-Backbone interact. energy: 0.430 local terms energy: -183.535002 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -610.747798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.747798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.886254 (E_RNA) where: Base-Base interactions energy: -411.989 where: short stacking energy: -183.395 Base-Backbone interact. energy: -0.570 local terms energy: -199.327351 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -556.994655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.994655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176460 (E_RNA) where: Base-Base interactions energy: -398.325 where: short stacking energy: -164.815 Base-Backbone interact. energy: -1.059 local terms energy: -159.792171 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -766.164407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.164407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.324543 (E_RNA) where: Base-Base interactions energy: -546.998 where: short stacking energy: -227.839 Base-Backbone interact. energy: -0.408 local terms energy: -218.918071 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -59.723 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: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -750.621361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.621361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.163223 (E_RNA) where: Base-Base interactions energy: -539.564 where: short stacking energy: -213.987 Base-Backbone interact. energy: -1.821 local terms energy: -210.778176 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -56.312 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -726.922707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.922707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.850171 (E_RNA) where: Base-Base interactions energy: -529.404 where: short stacking energy: -207.078 Base-Backbone interact. energy: -1.281 local terms energy: -199.165545 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -710.912696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.912696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.535878 (E_RNA) where: Base-Base interactions energy: -512.778 where: short stacking energy: -210.334 Base-Backbone interact. energy: -1.164 local terms energy: -197.593857 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -698.082205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.082205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.622717 (E_RNA) where: Base-Base interactions energy: -489.680 where: short stacking energy: -213.779 Base-Backbone interact. energy: -0.092 local terms energy: -208.850434 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -57.348 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -693.116926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.116926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.838013 (E_RNA) where: Base-Base interactions energy: -490.620 where: short stacking energy: -192.780 Base-Backbone interact. energy: -3.664 local terms energy: -200.554754 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -660.389423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.389423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.791932 (E_RNA) where: Base-Base interactions energy: -471.456 where: short stacking energy: -179.109 Base-Backbone interact. energy: -0.251 local terms energy: -189.084910 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -626.069788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.069788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.010403 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -176.505 Base-Backbone interact. energy: -0.908 local terms energy: -190.495629 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -621.023251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.023251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.065195 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -180.370 Base-Backbone interact. energy: 0.843 local terms energy: -179.003698 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 1.042 (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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -584.497618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.497618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.883328 (E_RNA) where: Base-Base interactions energy: -397.711 where: short stacking energy: -169.385 Base-Backbone interact. energy: -1.217 local terms energy: -186.955302 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -764.759152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.759152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.143838 (E_RNA) where: Base-Base interactions energy: -547.124 where: short stacking energy: -231.916 Base-Backbone interact. energy: -2.328 local terms energy: -215.692066 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -57.287 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: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -735.737826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.737826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.929340 (E_RNA) where: Base-Base interactions energy: -524.738 where: short stacking energy: -209.817 Base-Backbone interact. energy: -2.165 local terms energy: -211.026353 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -737.744536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.744536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.044829 (E_RNA) where: Base-Base interactions energy: -513.074 where: short stacking energy: -213.737 Base-Backbone interact. energy: -1.954 local terms energy: -224.017233 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -720.019505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.019505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.718062 (E_RNA) where: Base-Base interactions energy: -521.279 where: short stacking energy: -209.114 Base-Backbone interact. energy: -0.872 local terms energy: -198.566206 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -680.703337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.703337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.086536 (E_RNA) where: Base-Base interactions energy: -497.768 where: short stacking energy: -206.742 Base-Backbone interact. energy: -0.282 local terms energy: -183.037250 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -49.192 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: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -662.588980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.588980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.879623 (E_RNA) where: Base-Base interactions energy: -479.811 where: short stacking energy: -192.607 Base-Backbone interact. energy: -0.891 local terms energy: -182.177583 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -49.360 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: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -661.532931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.532931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.428478 (E_RNA) where: Base-Base interactions energy: -464.655 where: short stacking energy: -189.488 Base-Backbone interact. energy: 0.863 local terms energy: -198.636310 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -653.496519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.496519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.509290 (E_RNA) where: Base-Base interactions energy: -463.704 where: short stacking energy: -191.761 Base-Backbone interact. energy: -0.353 local terms energy: -190.452154 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -613.042417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.042417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.353103 (E_RNA) where: Base-Base interactions energy: -438.091 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.417 local terms energy: -174.845637 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -49.372 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: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -580.628815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.109032 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.553 local terms energy: -161.172079 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -748.806519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.806519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.930716 (E_RNA) where: Base-Base interactions energy: -538.696 where: short stacking energy: -208.980 Base-Backbone interact. energy: 0.275 local terms energy: -210.510088 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -58.744 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: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -753.097416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.097416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.808574 (E_RNA) where: Base-Base interactions energy: -532.032 where: short stacking energy: -208.581 Base-Backbone interact. energy: -0.975 local terms energy: -222.801264 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -728.919772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.919772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.452230 (E_RNA) where: Base-Base interactions energy: -518.532 where: short stacking energy: -217.157 Base-Backbone interact. energy: -0.594 local terms energy: -211.327113 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -711.443478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.443478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.958424 (E_RNA) where: Base-Base interactions energy: -503.873 where: short stacking energy: -219.673 Base-Backbone interact. energy: 0.358 local terms energy: -208.443855 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -683.824070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.824070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.281431 (E_RNA) where: Base-Base interactions energy: -476.898 where: short stacking energy: -185.100 Base-Backbone interact. energy: -0.406 local terms energy: -206.977456 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -55.693 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -671.640775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.640775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.053036 (E_RNA) where: Base-Base interactions energy: -473.082 where: short stacking energy: -190.321 Base-Backbone interact. energy: -3.459 local terms energy: -195.512141 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -660.138602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.138602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.275015 (E_RNA) where: Base-Base interactions energy: -471.468 where: short stacking energy: -189.275 Base-Backbone interact. energy: -1.105 local terms energy: -187.701510 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -52.395 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: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -623.110195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.110195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.474187 (E_RNA) where: Base-Base interactions energy: -455.898 where: short stacking energy: -190.209 Base-Backbone interact. energy: -0.578 local terms energy: -166.998213 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -47.333 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: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -612.876390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.876390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.329446 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -188.470 Base-Backbone interact. energy: 0.741 local terms energy: -182.507938 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.453 (S_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: 414 Temperature: 1.350000 Total energy: -582.930504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.930504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.118288 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -158.615 Base-Backbone interact. energy: -1.406 local terms energy: -160.460101 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 1.188 (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: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -756.668269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.668269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.121086 (E_RNA) where: Base-Base interactions energy: -525.008 where: short stacking energy: -213.416 Base-Backbone interact. energy: -0.654 local terms energy: -231.459384 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 0.453 (S_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: 415 Temperature: 0.950000 Total energy: -741.624958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.624958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.626367 (E_RNA) where: Base-Base interactions energy: -533.249 where: short stacking energy: -211.114 Base-Backbone interact. energy: -1.428 local terms energy: -207.948949 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -729.023499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.023499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.261432 (E_RNA) where: Base-Base interactions energy: -525.277 where: short stacking energy: -220.337 Base-Backbone interact. energy: -1.148 local terms energy: -203.836367 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -705.263466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.263466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.166399 (E_RNA) where: Base-Base interactions energy: -488.293 where: short stacking energy: -223.139 Base-Backbone interact. energy: -1.934 local terms energy: -215.939285 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -60.661 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -668.301987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.301987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.142052 (E_RNA) where: Base-Base interactions energy: -465.166 where: short stacking energy: -192.545 Base-Backbone interact. energy: -1.034 local terms energy: -202.942712 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -55.915 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -691.272453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.272453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.707075 (E_RNA) where: Base-Base interactions energy: -487.544 where: short stacking energy: -210.255 Base-Backbone interact. energy: -1.937 local terms energy: -202.225917 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -665.716714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.716714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.872408 (E_RNA) where: Base-Base interactions energy: -482.254 where: short stacking energy: -189.850 Base-Backbone interact. energy: -1.002 local terms energy: -183.615783 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -622.409496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.409496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.893761 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.366 local terms energy: -184.182039 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -614.774396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.774396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.328934 (E_RNA) where: Base-Base interactions energy: -450.571 where: short stacking energy: -179.035 Base-Backbone interact. energy: -0.600 local terms energy: -164.158359 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -572.359355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.359355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421126 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -174.194 Base-Backbone interact. energy: -1.544 local terms energy: -153.309563 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 1.062 (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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -764.329576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.329576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.600079 (E_RNA) where: Base-Base interactions energy: -527.009 where: short stacking energy: -222.851 Base-Backbone interact. energy: -0.393 local terms energy: -237.198695 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -60.236 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: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -751.281026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.281026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.630343 (E_RNA) where: Base-Base interactions energy: -531.762 where: short stacking energy: -232.448 Base-Backbone interact. energy: -1.480 local terms energy: -218.388390 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -58.305 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -745.207819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.207819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.219042 (E_RNA) where: Base-Base interactions energy: -526.370 where: short stacking energy: -221.685 Base-Backbone interact. energy: -1.199 local terms energy: -218.650349 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -720.049521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.049521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.672789 (E_RNA) where: Base-Base interactions energy: -506.409 where: short stacking energy: -217.187 Base-Backbone interact. energy: 0.267 local terms energy: -214.530460 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -676.650298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.650298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.876343 (E_RNA) where: Base-Base interactions energy: -474.628 where: short stacking energy: -220.958 Base-Backbone interact. energy: -1.692 local terms energy: -200.556635 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -59.660 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -651.851102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.851102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.303492 (E_RNA) where: Base-Base interactions energy: -458.117 where: short stacking energy: -191.093 Base-Backbone interact. energy: -1.060 local terms energy: -193.125827 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -53.475 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -691.427478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.427478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.046876 (E_RNA) where: Base-Base interactions energy: -494.618 where: short stacking energy: -189.485 Base-Backbone interact. energy: -0.544 local terms energy: -196.884936 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -622.407250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.407250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.076603 (E_RNA) where: Base-Base interactions energy: -444.036 where: short stacking energy: -181.556 Base-Backbone interact. energy: 1.508 local terms energy: -180.549417 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -590.499431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974327 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -153.108 Base-Backbone interact. energy: -1.086 local terms energy: -171.458140 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -37.405 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: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -565.400522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.831406 (E_RNA) where: Base-Base interactions energy: -395.751 where: short stacking energy: -161.107 Base-Backbone interact. energy: 0.344 local terms energy: -172.424546 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -779.419481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.419481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.674617 (E_RNA) where: Base-Base interactions energy: -556.369 where: short stacking energy: -229.583 Base-Backbone interact. energy: -1.489 local terms energy: -222.816651 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -761.313791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.313791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.398992 (E_RNA) where: Base-Base interactions energy: -531.512 where: short stacking energy: -240.026 Base-Backbone interact. energy: 1.224 local terms energy: -231.111276 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -61.509 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: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -735.441529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.441529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.598423 (E_RNA) where: Base-Base interactions energy: -522.667 where: short stacking energy: -227.985 Base-Backbone interact. energy: -1.611 local terms energy: -211.321165 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -60.500 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: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -717.767753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.767753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.388750 (E_RNA) where: Base-Base interactions energy: -505.067 where: short stacking energy: -201.740 Base-Backbone interact. energy: -0.299 local terms energy: -214.022862 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -680.871281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.871281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.497596 (E_RNA) where: Base-Base interactions energy: -474.830 where: short stacking energy: -200.857 Base-Backbone interact. energy: -2.030 local terms energy: -204.637456 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.626 (S_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: 417 Temperature: 1.150000 Total energy: -695.890296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.890296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.425426 (E_RNA) where: Base-Base interactions energy: -487.996 where: short stacking energy: -184.044 Base-Backbone interact. energy: -2.466 local terms energy: -206.963207 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -57.804 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -666.977508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.977508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.340084 (E_RNA) where: Base-Base interactions energy: -481.055 where: short stacking energy: -201.561 Base-Backbone interact. energy: -0.187 local terms energy: -186.097983 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -55.530 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -620.590613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.590613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.496338 (E_RNA) where: Base-Base interactions energy: -444.335 where: short stacking energy: -167.406 Base-Backbone interact. energy: -2.071 local terms energy: -175.090370 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -594.039664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.039664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983942 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -176.922 Base-Backbone interact. energy: -0.643 local terms energy: -171.747025 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 2.944 (S_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: 417 Temperature: 1.350000 Total energy: -571.776711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.776711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.418277 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.319 local terms energy: -164.169857 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -33.401 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: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -771.198540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.198540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.492603 (E_RNA) where: Base-Base interactions energy: -535.023 where: short stacking energy: -222.512 Base-Backbone interact. energy: -2.783 local terms energy: -233.686632 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -58.730 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: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -772.695577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.695577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.298425 (E_RNA) where: Base-Base interactions energy: -535.521 where: short stacking energy: -228.213 Base-Backbone interact. energy: -2.804 local terms energy: -234.973137 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -62.616 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -744.835501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.835501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.904633 (E_RNA) where: Base-Base interactions energy: -524.494 where: short stacking energy: -234.077 Base-Backbone interact. energy: -1.100 local terms energy: -220.310926 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -65.234 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -715.715887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.715887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.900014 (E_RNA) where: Base-Base interactions energy: -514.742 where: short stacking energy: -205.545 Base-Backbone interact. energy: -0.634 local terms energy: -200.524145 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -55.325 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: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -684.372711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.372711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.812818 (E_RNA) where: Base-Base interactions energy: -470.636 where: short stacking energy: -201.328 Base-Backbone interact. energy: -1.733 local terms energy: -213.444118 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -666.909411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.909411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.448446 (E_RNA) where: Base-Base interactions energy: -488.867 where: short stacking energy: -208.575 Base-Backbone interact. energy: 3.129 local terms energy: -182.711271 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -658.750295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.750295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.880197 (E_RNA) where: Base-Base interactions energy: -469.813 where: short stacking energy: -181.663 Base-Backbone interact. energy: 0.107 local terms energy: -189.173852 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -48.349 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -629.032624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.032624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.923333 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -177.951 Base-Backbone interact. energy: -0.766 local terms energy: -190.231193 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.891 (S_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: 418 Temperature: 1.300000 Total energy: -610.078919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.078919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.940754 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -180.835 Base-Backbone interact. energy: -0.750 local terms energy: -163.123242 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -565.278834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.278834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.562229 (E_RNA) where: Base-Base interactions energy: -401.543 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.787 local terms energy: -168.232316 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 5.283 (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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -759.622036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.622036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.072472 (E_RNA) where: Base-Base interactions energy: -550.319 where: short stacking energy: -229.108 Base-Backbone interact. energy: -1.120 local terms energy: -208.632710 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 0.450 (S_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: 419 Temperature: 0.950000 Total energy: -750.611807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.611807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.235831 (E_RNA) where: Base-Base interactions energy: -539.082 where: short stacking energy: -211.688 Base-Backbone interact. energy: 1.432 local terms energy: -213.585490 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.624 (S_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: 419 Temperature: 1.000000 Total energy: -739.672392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.672392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.714359 (E_RNA) where: Base-Base interactions energy: -513.210 where: short stacking energy: -227.193 Base-Backbone interact. energy: -0.554 local terms energy: -225.950774 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -64.009 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: 419 Temperature: 1.050000 Total energy: -740.799171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.799171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.853482 (E_RNA) where: Base-Base interactions energy: -530.716 where: short stacking energy: -208.984 Base-Backbone interact. energy: 3.698 local terms energy: -214.835779 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: 1.054 (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: 419 Temperature: 1.100000 Total energy: -673.799810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.799810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.529896 (E_RNA) where: Base-Base interactions energy: -484.889 where: short stacking energy: -208.183 Base-Backbone interact. energy: -1.271 local terms energy: -188.370371 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -664.600684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.600684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.209211 (E_RNA) where: Base-Base interactions energy: -464.912 where: short stacking energy: -209.859 Base-Backbone interact. energy: -0.172 local terms energy: -200.125341 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -60.343 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -670.315228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.315228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.364721 (E_RNA) where: Base-Base interactions energy: -467.972 where: short stacking energy: -189.129 Base-Backbone interact. energy: -0.440 local terms energy: -202.953444 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 1.049 (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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -617.803352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.803352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.556987 (E_RNA) where: Base-Base interactions energy: -454.591 where: short stacking energy: -189.554 Base-Backbone interact. energy: -0.984 local terms energy: -162.981623 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -627.554178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.554178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.791594 (E_RNA) where: Base-Base interactions energy: -444.544 where: short stacking energy: -186.470 Base-Backbone interact. energy: -0.750 local terms energy: -182.497333 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -55.742 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -548.870566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.870566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.150673 (E_RNA) where: Base-Base interactions energy: -386.764 where: short stacking energy: -147.664 Base-Backbone interact. energy: -1.089 local terms energy: -162.297960 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -774.569616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.569616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.975605 (E_RNA) where: Base-Base interactions energy: -549.116 where: short stacking energy: -228.532 Base-Backbone interact. energy: -0.608 local terms energy: -225.252057 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -760.054966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.054966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.969851 (E_RNA) where: Base-Base interactions energy: -539.531 where: short stacking energy: -218.860 Base-Backbone interact. energy: -1.610 local terms energy: -220.828715 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -735.596187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.596187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.032489 (E_RNA) where: Base-Base interactions energy: -526.257 where: short stacking energy: -221.304 Base-Backbone interact. energy: 1.375 local terms energy: -211.150849 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -62.612 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -733.597188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.597188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.778959 (E_RNA) where: Base-Base interactions energy: -504.677 where: short stacking energy: -215.154 Base-Backbone interact. energy: -1.073 local terms energy: -228.029064 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -59.582 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: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -677.007353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.007353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.075178 (E_RNA) where: Base-Base interactions energy: -484.292 where: short stacking energy: -196.867 Base-Backbone interact. energy: -0.378 local terms energy: -193.404759 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -672.324009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.324009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.059508 (E_RNA) where: Base-Base interactions energy: -459.552 where: short stacking energy: -200.358 Base-Backbone interact. energy: -2.485 local terms energy: -211.022584 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -59.492 Dist. restrs. and SS energy: 0.735 (S_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: 420 Temperature: 1.200000 Total energy: -636.021134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.021134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.504141 (E_RNA) where: Base-Base interactions energy: -449.600 where: short stacking energy: -184.779 Base-Backbone interact. energy: -0.986 local terms energy: -185.918548 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -641.563719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.563719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.310666 (E_RNA) where: Base-Base interactions energy: -451.125 where: short stacking energy: -192.703 Base-Backbone interact. energy: -0.201 local terms energy: -190.984140 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -591.613237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.613237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810672 (E_RNA) where: Base-Base interactions energy: -418.648 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.141 local terms energy: -177.021256 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 4.197 (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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -549.321398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.321398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.769608 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -158.103 Base-Backbone interact. energy: -2.118 local terms energy: -166.103412 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -780.857042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.857042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.937471 (E_RNA) where: Base-Base interactions energy: -556.646 where: short stacking energy: -228.575 Base-Backbone interact. energy: -0.777 local terms energy: -223.514126 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -57.563 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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -733.391263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.391263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.100017 (E_RNA) where: Base-Base interactions energy: -526.716 where: short stacking energy: -213.280 Base-Backbone interact. energy: -0.708 local terms energy: -206.675931 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -55.045 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: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -722.713874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.713874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.563320 (E_RNA) where: Base-Base interactions energy: -510.285 where: short stacking energy: -210.957 Base-Backbone interact. energy: 1.211 local terms energy: -216.489235 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -701.774695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.774695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.223285 (E_RNA) where: Base-Base interactions energy: -481.724 where: short stacking energy: -203.276 Base-Backbone interact. energy: -0.658 local terms energy: -219.841152 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -704.549076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.549076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.009271 (E_RNA) where: Base-Base interactions energy: -488.736 where: short stacking energy: -226.559 Base-Backbone interact. energy: -0.267 local terms energy: -216.007002 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -62.372 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -660.647773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.647773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.170002 (E_RNA) where: Base-Base interactions energy: -460.176 where: short stacking energy: -198.602 Base-Backbone interact. energy: -1.260 local terms energy: -199.733585 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -657.385100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.385100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.669395 (E_RNA) where: Base-Base interactions energy: -459.533 where: short stacking energy: -194.456 Base-Backbone interact. energy: -0.523 local terms energy: -197.613207 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -53.936 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -611.471792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.471792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.921262 (E_RNA) where: Base-Base interactions energy: -449.952 where: short stacking energy: -179.016 Base-Backbone interact. energy: -1.466 local terms energy: -162.503132 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -615.557358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.557358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.159097 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.893 local terms energy: -177.415509 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -565.485816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.485816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.867945 (E_RNA) where: Base-Base interactions energy: -404.477 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.292 local terms energy: -162.098184 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -768.373987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.373987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.638315 (E_RNA) where: Base-Base interactions energy: -536.008 where: short stacking energy: -215.912 Base-Backbone interact. energy: -1.779 local terms energy: -230.851601 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -59.709 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: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -746.370884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.370884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.569906 (E_RNA) where: Base-Base interactions energy: -524.019 where: short stacking energy: -212.035 Base-Backbone interact. energy: -2.535 local terms energy: -220.016158 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -58.419 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -713.354264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.354264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.382617 (E_RNA) where: Base-Base interactions energy: -495.899 where: short stacking energy: -211.962 Base-Backbone interact. energy: -1.324 local terms energy: -216.159193 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -63.603 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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -725.080096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.080096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.631374 (E_RNA) where: Base-Base interactions energy: -506.285 where: short stacking energy: -221.190 Base-Backbone interact. energy: -2.069 local terms energy: -218.276586 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -686.242424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.242424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.004094 (E_RNA) where: Base-Base interactions energy: -473.682 where: short stacking energy: -204.815 Base-Backbone interact. energy: -0.749 local terms energy: -213.573070 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -663.520497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.520497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.641804 (E_RNA) where: Base-Base interactions energy: -466.372 where: short stacking energy: -193.852 Base-Backbone interact. energy: -0.406 local terms energy: -197.863006 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -664.774854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.774854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.037608 (E_RNA) where: Base-Base interactions energy: -464.775 where: short stacking energy: -197.190 Base-Backbone interact. energy: 0.939 local terms energy: -201.201705 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -59.890 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: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -622.900503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.900503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.330709 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -190.699 Base-Backbone interact. energy: -1.112 local terms energy: -184.261671 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -47.507 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -633.094326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.094326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.375615 (E_RNA) where: Base-Base interactions energy: -459.611 where: short stacking energy: -175.124 Base-Backbone interact. energy: 0.859 local terms energy: -174.623151 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -51.160 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: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -553.215269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.215269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.351829 (E_RNA) where: Base-Base interactions energy: -388.849 where: short stacking energy: -164.034 Base-Backbone interact. energy: -1.490 local terms energy: -164.012248 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -770.316602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.316602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.432527 (E_RNA) where: Base-Base interactions energy: -550.397 where: short stacking energy: -224.509 Base-Backbone interact. energy: -2.358 local terms energy: -217.677045 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -62.504 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: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -758.054370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.054370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.351466 (E_RNA) where: Base-Base interactions energy: -543.615 where: short stacking energy: -220.041 Base-Backbone interact. energy: -1.495 local terms energy: -213.241237 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -54.523 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -710.790308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.790308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.013772 (E_RNA) where: Base-Base interactions energy: -507.562 where: short stacking energy: -210.711 Base-Backbone interact. energy: -1.079 local terms energy: -202.372567 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -55.964 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: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -708.949713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.949713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.676746 (E_RNA) where: Base-Base interactions energy: -489.074 where: short stacking energy: -214.207 Base-Backbone interact. energy: -0.770 local terms energy: -219.832969 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -710.230415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.230415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.850844 (E_RNA) where: Base-Base interactions energy: -510.826 where: short stacking energy: -209.721 Base-Backbone interact. energy: -0.731 local terms energy: -199.293623 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -665.705274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.705274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.530246 (E_RNA) where: Base-Base interactions energy: -464.471 where: short stacking energy: -193.307 Base-Backbone interact. energy: -0.501 local terms energy: -201.558427 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -620.258489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.258489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.311779 (E_RNA) where: Base-Base interactions energy: -455.557 where: short stacking energy: -186.660 Base-Backbone interact. energy: -1.410 local terms energy: -165.345211 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -605.951477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.951477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.189608 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -167.904 Base-Backbone interact. energy: -1.354 local terms energy: -171.208105 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -614.519477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.519477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.969708 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -184.491 Base-Backbone interact. energy: -1.521 local terms energy: -180.274104 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -560.916164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.916164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285239 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -162.667 Base-Backbone interact. energy: -1.289 local terms energy: -141.920169 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -33.544 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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -771.237813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.237813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.643611 (E_RNA) where: Base-Base interactions energy: -539.178 where: short stacking energy: -224.602 Base-Backbone interact. energy: -3.937 local terms energy: -228.529012 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -63.234 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -738.206043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.206043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.595401 (E_RNA) where: Base-Base interactions energy: -510.594 where: short stacking energy: -211.140 Base-Backbone interact. energy: -0.816 local terms energy: -227.185489 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -49.924 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: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -717.454826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.454826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.156578 (E_RNA) where: Base-Base interactions energy: -499.572 where: short stacking energy: -216.039 Base-Backbone interact. energy: -1.621 local terms energy: -217.963766 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -57.401 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -734.419279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.419279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.934816 (E_RNA) where: Base-Base interactions energy: -519.572 where: short stacking energy: -226.663 Base-Backbone interact. energy: -1.204 local terms energy: -214.159542 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -705.470908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.470908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.865599 (E_RNA) where: Base-Base interactions energy: -491.528 where: short stacking energy: -201.085 Base-Backbone interact. energy: -1.879 local terms energy: -212.458851 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -59.597 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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -688.197306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.197306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.466354 (E_RNA) where: Base-Base interactions energy: -481.592 where: short stacking energy: -209.962 Base-Backbone interact. energy: -1.803 local terms energy: -207.071351 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -627.188079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.188079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.502073 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -172.839 Base-Backbone interact. energy: -1.990 local terms energy: -189.398257 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -50.390 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -606.196512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.196512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.492020 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -179.681 Base-Backbone interact. energy: -1.198 local terms energy: -177.434729 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -44.701 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -616.421334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.421334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.000441 (E_RNA) where: Base-Base interactions energy: -444.897 where: short stacking energy: -179.620 Base-Backbone interact. energy: -1.795 local terms energy: -170.307679 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -534.503241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.503241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.891806 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -152.005 Base-Backbone interact. energy: -2.138 local terms energy: -150.318488 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -787.948620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.948620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.272579 (E_RNA) where: Base-Base interactions energy: -565.054 where: short stacking energy: -228.597 Base-Backbone interact. energy: -1.519 local terms energy: -221.699860 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -56.993 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -734.925316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.925316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.020169 (E_RNA) where: Base-Base interactions energy: -516.633 where: short stacking energy: -218.637 Base-Backbone interact. energy: -1.054 local terms energy: -217.332770 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -57.188 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -708.476928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.476928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.933149 (E_RNA) where: Base-Base interactions energy: -507.142 where: short stacking energy: -222.660 Base-Backbone interact. energy: 0.758 local terms energy: -202.549534 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -692.181904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.181904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.833134 (E_RNA) where: Base-Base interactions energy: -488.834 where: short stacking energy: -190.938 Base-Backbone interact. energy: -0.443 local terms energy: -203.556280 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -682.423678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.423678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.935588 (E_RNA) where: Base-Base interactions energy: -489.414 where: short stacking energy: -199.666 Base-Backbone interact. energy: -0.858 local terms energy: -192.664164 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -641.332570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.332570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.713780 (E_RNA) where: Base-Base interactions energy: -454.590 where: short stacking energy: -185.968 Base-Backbone interact. energy: -0.717 local terms energy: -186.406340 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -663.506909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.506909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.637385 (E_RNA) where: Base-Base interactions energy: -478.549 where: short stacking energy: -196.620 Base-Backbone interact. energy: -2.609 local terms energy: -182.479429 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -51.494 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: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -673.388206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.388206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.485170 (E_RNA) where: Base-Base interactions energy: -466.889 where: short stacking energy: -204.388 Base-Backbone interact. energy: -0.873 local terms energy: -206.723602 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -60.391 Dist. restrs. and SS energy: 1.097 (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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -585.109689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.109689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313506 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -172.746 Base-Backbone interact. energy: 0.497 local terms energy: -160.297454 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -44.649 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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -548.610898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.610898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.375571 (E_RNA) where: Base-Base interactions energy: -399.320 where: short stacking energy: -157.817 Base-Backbone interact. energy: 0.790 local terms energy: -150.846448 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.765 (S_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: -763.761568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.761568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.930982 (E_RNA) where: Base-Base interactions energy: -551.831 where: short stacking energy: -230.353 Base-Backbone interact. energy: -2.019 local terms energy: -210.080575 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -57.799 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -735.172039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.172039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.528686 (E_RNA) where: Base-Base interactions energy: -518.318 where: short stacking energy: -217.746 Base-Backbone interact. energy: -0.248 local terms energy: -216.963011 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -64.191 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: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -712.400548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.400548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.016953 (E_RNA) where: Base-Base interactions energy: -501.858 where: short stacking energy: -215.346 Base-Backbone interact. energy: -2.253 local terms energy: -209.905537 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -691.956036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.956036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.496982 (E_RNA) where: Base-Base interactions energy: -500.255 where: short stacking energy: -218.320 Base-Backbone interact. energy: -0.279 local terms energy: -191.963225 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -707.644654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.644654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.008983 (E_RNA) where: Base-Base interactions energy: -499.906 where: short stacking energy: -204.519 Base-Backbone interact. energy: -0.689 local terms energy: -207.413308 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -50.200 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: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -650.665086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.665086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.206695 (E_RNA) where: Base-Base interactions energy: -454.473 where: short stacking energy: -198.623 Base-Backbone interact. energy: -2.039 local terms energy: -194.694805 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. 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: -648.567084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.567084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.152828 (E_RNA) where: Base-Base interactions energy: -477.322 where: short stacking energy: -198.381 Base-Backbone interact. energy: -0.995 local terms energy: -171.835958 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -618.510805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.510805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.992608 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -186.265 Base-Backbone interact. energy: -2.073 local terms energy: -196.210663 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -606.516939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.516939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.004959 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -162.650 Base-Backbone interact. energy: -1.171 local terms energy: -182.190030 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -569.492908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.210940 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.748 local terms energy: -162.001908 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -782.780445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.780445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.702857 (E_RNA) where: Base-Base interactions energy: -557.689 where: short stacking energy: -221.356 Base-Backbone interact. energy: -1.359 local terms energy: -224.655311 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -719.839466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.839466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.068212 (E_RNA) where: Base-Base interactions energy: -507.459 where: short stacking energy: -194.874 Base-Backbone interact. energy: -0.396 local terms energy: -212.213233 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -54.716 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -710.469169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.469169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.799886 (E_RNA) where: Base-Base interactions energy: -491.056 where: short stacking energy: -219.545 Base-Backbone interact. energy: -2.183 local terms energy: -217.560164 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -55.155 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: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -688.034900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.034900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.352309 (E_RNA) where: Base-Base interactions energy: -483.500 where: short stacking energy: -206.784 Base-Backbone interact. energy: -1.680 local terms energy: -203.171761 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -53.531 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: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -688.839562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.839562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.476592 (E_RNA) where: Base-Base interactions energy: -483.893 where: short stacking energy: -195.986 Base-Backbone interact. energy: -0.342 local terms energy: -205.241199 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. 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: -631.755520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.755520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.531349 (E_RNA) where: Base-Base interactions energy: -448.578 where: short stacking energy: -182.486 Base-Backbone interact. energy: -1.556 local terms energy: -186.397144 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -631.645345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.645345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.023900 (E_RNA) where: Base-Base interactions energy: -444.020 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.914 local terms energy: -187.090468 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -44.672 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -629.121026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.121026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.714602 (E_RNA) where: Base-Base interactions energy: -446.223 where: short stacking energy: -187.055 Base-Backbone interact. energy: -0.291 local terms energy: -183.200272 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -587.620930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102055 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -190.946 Base-Backbone interact. energy: -1.067 local terms energy: -164.630496 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.122 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -569.270316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.695266 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -157.691 Base-Backbone interact. energy: -1.287 local terms energy: -174.743570 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -770.845667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.845667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.568352 (E_RNA) where: Base-Base interactions energy: -536.667 where: short stacking energy: -218.644 Base-Backbone interact. energy: -2.787 local terms energy: -232.114120 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -61.225 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: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -737.085700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.085700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.282700 (E_RNA) where: Base-Base interactions energy: -524.394 where: short stacking energy: -218.681 Base-Backbone interact. energy: -0.960 local terms energy: -211.928677 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -59.509 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -721.309402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.309402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.865944 (E_RNA) where: Base-Base interactions energy: -517.314 where: short stacking energy: -213.320 Base-Backbone interact. energy: -0.599 local terms energy: -203.952811 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -54.765 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -694.209004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.209004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.373358 (E_RNA) where: Base-Base interactions energy: -493.886 where: short stacking energy: -208.923 Base-Backbone interact. energy: -0.691 local terms energy: -199.796758 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -58.806 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: 428 Temperature: 1.100000 Total energy: -691.570733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.570733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.660132 (E_RNA) where: Base-Base interactions energy: -492.576 where: short stacking energy: -210.221 Base-Backbone interact. energy: -1.723 local terms energy: -197.361337 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.744 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: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -655.210992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.210992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.477782 (E_RNA) where: Base-Base interactions energy: -465.867 where: short stacking energy: -184.127 Base-Backbone interact. energy: -0.862 local terms energy: -188.748504 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.498 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -661.362880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.362880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.165606 (E_RNA) where: Base-Base interactions energy: -456.572 where: short stacking energy: -197.290 Base-Backbone interact. energy: -0.634 local terms energy: -204.959696 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -611.276609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.276609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.429133 (E_RNA) where: Base-Base interactions energy: -457.670 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.003 local terms energy: -155.756758 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -578.537440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.537440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.910252 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.986 local terms energy: -157.322296 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -35.856 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -566.358297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.358297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.322328 (E_RNA) where: Base-Base interactions energy: -409.258 where: short stacking energy: -162.677 Base-Backbone interact. energy: 0.484 local terms energy: -158.548371 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -774.458050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.458050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.673284 (E_RNA) where: Base-Base interactions energy: -553.494 where: short stacking energy: -233.167 Base-Backbone interact. energy: -1.803 local terms energy: -220.375810 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: 1.215 (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: 429 Temperature: 0.950000 Total energy: -740.013073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.013073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.463827 (E_RNA) where: Base-Base interactions energy: -522.276 where: short stacking energy: -222.639 Base-Backbone interact. energy: -1.015 local terms energy: -217.172406 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -61.004 Dist. restrs. and SS energy: 0.451 (S_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: 429 Temperature: 1.000000 Total energy: -736.219376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.219376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.772381 (E_RNA) where: Base-Base interactions energy: -519.141 where: short stacking energy: -223.288 Base-Backbone interact. energy: -0.963 local terms energy: -216.667575 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -60.682 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. 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: -712.035401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.035401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.557008 (E_RNA) where: Base-Base interactions energy: -502.334 where: short stacking energy: -213.457 Base-Backbone interact. energy: -4.290 local terms energy: -206.933332 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -66.444 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -677.467772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.467772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.717522 (E_RNA) where: Base-Base interactions energy: -479.272 where: short stacking energy: -196.455 Base-Backbone interact. energy: -0.628 local terms energy: -198.817805 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -675.423163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.423163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.609999 (E_RNA) where: Base-Base interactions energy: -464.851 where: short stacking energy: -179.796 Base-Backbone interact. energy: -2.065 local terms energy: -208.694461 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -48.241 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: 429 Temperature: 1.200000 Total energy: -627.409898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.409898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.209819 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -176.725 Base-Backbone interact. energy: 1.458 local terms energy: -194.387413 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -606.018271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.018271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316625 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.229 local terms energy: -175.552693 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 1.298 (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: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -608.855912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.855912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.509765 (E_RNA) where: Base-Base interactions energy: -449.571 where: short stacking energy: -188.228 Base-Backbone interact. energy: 0.084 local terms energy: -160.022251 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -587.536757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.536757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075406 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -180.006 Base-Backbone interact. energy: 1.787 local terms energy: -188.632365 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -771.687561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.687561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.544743 (E_RNA) where: Base-Base interactions energy: -533.002 where: short stacking energy: -212.159 Base-Backbone interact. energy: -2.581 local terms energy: -236.961564 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -732.625943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.625943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.942816 (E_RNA) where: Base-Base interactions energy: -512.568 where: short stacking energy: -219.395 Base-Backbone interact. energy: 1.421 local terms energy: -221.795851 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -57.959 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: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -720.183639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.183639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.564545 (E_RNA) where: Base-Base interactions energy: -495.511 where: short stacking energy: -211.369 Base-Backbone interact. energy: -0.863 local terms energy: -225.190745 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -707.609533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.609533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.069886 (E_RNA) where: Base-Base interactions energy: -498.233 where: short stacking energy: -219.717 Base-Backbone interact. energy: -2.583 local terms energy: -207.253791 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -55.926 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: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -701.119408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.119408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.372735 (E_RNA) where: Base-Base interactions energy: -485.204 where: short stacking energy: -193.856 Base-Backbone interact. energy: -2.678 local terms energy: -213.490582 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -59.403 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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -665.584741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.584741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.649220 (E_RNA) where: Base-Base interactions energy: -463.829 where: short stacking energy: -204.890 Base-Backbone interact. energy: -1.192 local terms energy: -201.628441 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: 1.064 (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: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -641.160987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.160987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.775366 (E_RNA) where: Base-Base interactions energy: -457.219 where: short stacking energy: -192.431 Base-Backbone interact. energy: -1.143 local terms energy: -184.413042 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -607.742506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.284485 (E_RNA) where: Base-Base interactions energy: -423.152 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.838 local terms energy: -184.294849 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.542 (S_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: 430 Temperature: 1.300000 Total energy: -605.605036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.605036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.169018 (E_RNA) where: Base-Base interactions energy: -442.337 where: short stacking energy: -188.278 Base-Backbone interact. energy: -0.740 local terms energy: -163.091287 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -47.958 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: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -576.422971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.422971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.144241 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -155.302 Base-Backbone interact. energy: -2.282 local terms energy: -168.152032 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -38.213 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -779.606349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.606349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.963276 (E_RNA) where: Base-Base interactions energy: -560.693 where: short stacking energy: -232.582 Base-Backbone interact. energy: -2.666 local terms energy: -217.603660 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -62.650 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -740.738028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.738028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.248482 (E_RNA) where: Base-Base interactions energy: -523.434 where: short stacking energy: -220.609 Base-Backbone interact. energy: 1.002 local terms energy: -218.816070 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -59.626 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: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -719.045585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.045585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.419605 (E_RNA) where: Base-Base interactions energy: -521.772 where: short stacking energy: -232.431 Base-Backbone interact. energy: -0.199 local terms energy: -197.448785 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -60.192 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: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -719.206803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.206803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.665366 (E_RNA) where: Base-Base interactions energy: -507.446 where: short stacking energy: -232.629 Base-Backbone interact. energy: -1.847 local terms energy: -211.372095 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -694.888609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.888609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.430159 (E_RNA) where: Base-Base interactions energy: -492.357 where: short stacking energy: -203.752 Base-Backbone interact. energy: 0.916 local terms energy: -203.989188 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -637.974890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.974890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.314394 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -188.629 Base-Backbone interact. energy: 2.851 local terms energy: -197.107558 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -656.076034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.076034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.489987 (E_RNA) where: Base-Base interactions energy: -466.583 where: short stacking energy: -198.482 Base-Backbone interact. energy: -0.158 local terms energy: -189.748407 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -52.413 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -639.482360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.482360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.254020 (E_RNA) where: Base-Base interactions energy: -457.240 where: short stacking energy: -193.353 Base-Backbone interact. energy: 5.179 local terms energy: -188.193929 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -592.207402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.207402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.063066 (E_RNA) where: Base-Base interactions energy: -421.749 where: short stacking energy: -170.383 Base-Backbone interact. energy: -1.855 local terms energy: -169.458804 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -573.395589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.070848 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.560 local terms energy: -180.576640 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 1.675 (S_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: 432 Temperature: 0.900000 Total energy: -766.773445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.773445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.437939 (E_RNA) where: Base-Base interactions energy: -549.701 where: short stacking energy: -228.056 Base-Backbone interact. energy: -1.291 local terms energy: -216.445910 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -60.648 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -737.847587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.847587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.499943 (E_RNA) where: Base-Base interactions energy: -519.782 where: short stacking energy: -208.276 Base-Backbone interact. energy: -1.177 local terms energy: -218.541189 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -729.894990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.894990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.388566 (E_RNA) where: Base-Base interactions energy: -508.499 where: short stacking energy: -206.445 Base-Backbone interact. energy: -1.635 local terms energy: -220.254622 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -55.565 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: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -721.502809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.502809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.100001 (E_RNA) where: Base-Base interactions energy: -495.841 where: short stacking energy: -211.895 Base-Backbone interact. energy: -0.240 local terms energy: -227.019581 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -703.966812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.966812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.287639 (E_RNA) where: Base-Base interactions energy: -498.182 where: short stacking energy: -208.698 Base-Backbone interact. energy: -2.294 local terms energy: -204.811921 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -657.647344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.647344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.978490 (E_RNA) where: Base-Base interactions energy: -469.835 where: short stacking energy: -180.854 Base-Backbone interact. energy: -0.831 local terms energy: -187.312542 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.196 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -627.245361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.245361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.430967 (E_RNA) where: Base-Base interactions energy: -453.205 where: short stacking energy: -178.751 Base-Backbone interact. energy: 2.627 local terms energy: -177.852524 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 1.186 (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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -633.956915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.956915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.153751 (E_RNA) where: Base-Base interactions energy: -437.929 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.042 local terms energy: -198.182501 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. 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: -582.043508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490567 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.689 local terms energy: -184.342291 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -570.870847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.902117 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.175 local terms energy: -175.435595 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -771.066607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.066607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.128196 (E_RNA) where: Base-Base interactions energy: -542.360 where: short stacking energy: -232.497 Base-Backbone interact. energy: 1.398 local terms energy: -230.165782 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -67.426 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: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -743.626875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.626875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.424481 (E_RNA) where: Base-Base interactions energy: -525.865 where: short stacking energy: -205.175 Base-Backbone interact. energy: -2.453 local terms energy: -216.106249 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -58.585 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -714.454939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.454939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.936922 (E_RNA) where: Base-Base interactions energy: -498.410 where: short stacking energy: -217.856 Base-Backbone interact. energy: -0.095 local terms energy: -216.431860 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -57.684 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -678.558135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.558135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.053957 (E_RNA) where: Base-Base interactions energy: -485.208 where: short stacking energy: -192.550 Base-Backbone interact. energy: -2.384 local terms energy: -192.462049 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -698.168201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.168201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.898931 (E_RNA) where: Base-Base interactions energy: -486.463 where: short stacking energy: -210.109 Base-Backbone interact. energy: -1.792 local terms energy: -211.643756 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -58.137 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -655.412238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.412238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.799582 (E_RNA) where: Base-Base interactions energy: -465.298 where: short stacking energy: -180.886 Base-Backbone interact. energy: -1.808 local terms energy: -188.693510 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -626.982888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.982888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.458176 (E_RNA) where: Base-Base interactions energy: -450.695 where: short stacking energy: -185.808 Base-Backbone interact. energy: -0.306 local terms energy: -176.457195 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -47.159 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: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -623.569155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.569155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.110533 (E_RNA) where: Base-Base interactions energy: -454.707 where: short stacking energy: -185.658 Base-Backbone interact. energy: -0.124 local terms energy: -176.279837 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -606.164276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.164276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711296 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -181.559 Base-Backbone interact. energy: -2.549 local terms energy: -175.741115 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -556.315101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.315101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.592954 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.453 local terms energy: -164.601506 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -749.976817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.976817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.730880 (E_RNA) where: Base-Base interactions energy: -529.523 where: short stacking energy: -228.302 Base-Backbone interact. energy: -2.297 local terms energy: -218.910272 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: 0.754 (S_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: 434 Temperature: 0.950000 Total energy: -760.415710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.415710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.576869 (E_RNA) where: Base-Base interactions energy: -540.658 where: short stacking energy: -223.194 Base-Backbone interact. energy: -1.315 local terms energy: -218.603387 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -58.472 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -716.094386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.094386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.493761 (E_RNA) where: Base-Base interactions energy: -503.382 where: short stacking energy: -210.369 Base-Backbone interact. energy: -1.089 local terms energy: -212.022926 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -58.474 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: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -698.849902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.849902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.308347 (E_RNA) where: Base-Base interactions energy: -504.728 where: short stacking energy: -203.583 Base-Backbone interact. energy: -1.548 local terms energy: -193.032596 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -687.523965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.523965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.116185 (E_RNA) where: Base-Base interactions energy: -492.000 where: short stacking energy: -218.540 Base-Backbone interact. energy: 0.551 local terms energy: -196.667276 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -661.186672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.186672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.406919 (E_RNA) where: Base-Base interactions energy: -457.856 where: short stacking energy: -191.760 Base-Backbone interact. energy: -0.581 local terms energy: -202.970084 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -47.717 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: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -616.381693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.381693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.488909 (E_RNA) where: Base-Base interactions energy: -440.787 where: short stacking energy: -181.952 Base-Backbone interact. energy: 1.093 local terms energy: -176.794710 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.183 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: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -634.256610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.256610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.606545 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -184.402 Base-Backbone interact. energy: 1.382 local terms energy: -196.345400 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -49.334 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: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -592.322760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.322760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991049 (E_RNA) where: Base-Base interactions energy: -407.444 where: short stacking energy: -178.557 Base-Backbone interact. energy: -0.577 local terms energy: -184.969512 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -590.102099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.102099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.295158 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -184.349 Base-Backbone interact. energy: -1.190 local terms energy: -172.058457 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -748.269739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.269739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.587967 (E_RNA) where: Base-Base interactions energy: -516.462 where: short stacking energy: -223.223 Base-Backbone interact. energy: -3.896 local terms energy: -228.229794 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -65.128 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: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -770.213763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.213763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.378071 (E_RNA) where: Base-Base interactions energy: -539.269 where: short stacking energy: -210.260 Base-Backbone interact. energy: 0.612 local terms energy: -231.721188 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -61.822 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -718.314440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.314440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.714682 (E_RNA) where: Base-Base interactions energy: -495.233 where: short stacking energy: -207.755 Base-Backbone interact. energy: -1.625 local terms energy: -221.857080 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -704.248252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.248252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.420662 (E_RNA) where: Base-Base interactions energy: -499.113 where: short stacking energy: -215.723 Base-Backbone interact. energy: -0.468 local terms energy: -204.839833 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -55.089 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -679.582601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.582601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.344311 (E_RNA) where: Base-Base interactions energy: -476.869 where: short stacking energy: -186.360 Base-Backbone interact. energy: -0.456 local terms energy: -204.019379 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -655.288465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.288465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.862207 (E_RNA) where: Base-Base interactions energy: -457.779 where: short stacking energy: -197.494 Base-Backbone interact. energy: 2.558 local terms energy: -200.640378 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -640.707226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.707226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.832250 (E_RNA) where: Base-Base interactions energy: -471.491 where: short stacking energy: -196.348 Base-Backbone interact. energy: -1.941 local terms energy: -170.399542 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 3.125 (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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -630.294959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.294959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.775126 (E_RNA) where: Base-Base interactions energy: -452.171 where: short stacking energy: -179.612 Base-Backbone interact. energy: 2.841 local terms energy: -181.445539 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -48.866 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: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -616.317379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.317379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.180156 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -188.528 Base-Backbone interact. energy: -1.125 local terms energy: -183.220768 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -572.189361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439158 (E_RNA) where: Base-Base interactions energy: -425.117 where: short stacking energy: -164.260 Base-Backbone interact. energy: -1.635 local terms energy: -146.687548 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 1.250 (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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -763.474825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.474825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.583236 (E_RNA) where: Base-Base interactions energy: -536.692 where: short stacking energy: -221.365 Base-Backbone interact. energy: -1.362 local terms energy: -225.529508 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -63.260 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: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -730.462776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.462776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.524945 (E_RNA) where: Base-Base interactions energy: -504.726 where: short stacking energy: -201.322 Base-Backbone interact. energy: -1.692 local terms energy: -225.107142 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -691.901954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.901954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.062558 (E_RNA) where: Base-Base interactions energy: -492.240 where: short stacking energy: -202.180 Base-Backbone interact. energy: 2.473 local terms energy: -202.295341 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -58.078 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -699.235751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.235751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.735662 (E_RNA) where: Base-Base interactions energy: -496.506 where: short stacking energy: -210.797 Base-Backbone interact. energy: 2.919 local terms energy: -206.148915 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -53.283 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: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -672.567683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.567683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.195485 (E_RNA) where: Base-Base interactions energy: -475.341 where: short stacking energy: -204.770 Base-Backbone interact. energy: -2.675 local terms energy: -196.179602 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -661.852044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.852044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.535678 (E_RNA) where: Base-Base interactions energy: -476.301 where: short stacking energy: -195.154 Base-Backbone interact. energy: 1.179 local terms energy: -190.414068 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -643.094206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.094206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.663237 (E_RNA) where: Base-Base interactions energy: -455.852 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.463 local terms energy: -187.347802 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -638.142078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.142078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.495267 (E_RNA) where: Base-Base interactions energy: -451.091 where: short stacking energy: -181.637 Base-Backbone interact. energy: -1.138 local terms energy: -186.266685 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -49.650 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -630.106752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.106752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.837193 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -179.428 Base-Backbone interact. energy: -0.652 local terms energy: -188.225943 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -587.440080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625518 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -159.957 Base-Backbone interact. energy: -1.039 local terms energy: -173.402730 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 1.185 (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: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -783.720978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.720978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.436965 (E_RNA) where: Base-Base interactions energy: -549.982 where: short stacking energy: -235.599 Base-Backbone interact. energy: -2.328 local terms energy: -232.126733 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -68.249 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -737.115220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.115220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.608973 (E_RNA) where: Base-Base interactions energy: -521.128 where: short stacking energy: -216.903 Base-Backbone interact. energy: -0.879 local terms energy: -215.602010 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -57.332 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -712.012562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.012562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.953394 (E_RNA) where: Base-Base interactions energy: -504.971 where: short stacking energy: -208.585 Base-Backbone interact. energy: -2.038 local terms energy: -205.944350 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -697.547408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.547408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.743504 (E_RNA) where: Base-Base interactions energy: -494.249 where: short stacking energy: -218.638 Base-Backbone interact. energy: -1.133 local terms energy: -202.361220 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -54.430 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -671.712205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.712205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.971141 (E_RNA) where: Base-Base interactions energy: -472.692 where: short stacking energy: -195.373 Base-Backbone interact. energy: -0.204 local terms energy: -199.075293 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -51.578 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -666.056834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.056834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.089760 (E_RNA) where: Base-Base interactions energy: -475.976 where: short stacking energy: -197.744 Base-Backbone interact. energy: -0.644 local terms energy: -190.470415 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 1.033 (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: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -641.632013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.632013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.761998 (E_RNA) where: Base-Base interactions energy: -469.565 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.435 local terms energy: -175.761972 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. 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: -643.564296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.564296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.162630 (E_RNA) where: Base-Base interactions energy: -456.816 where: short stacking energy: -182.952 Base-Backbone interact. energy: 0.643 local terms energy: -187.989552 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -590.938309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.938309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.743386 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.524 local terms energy: -170.639982 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -604.452219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.452219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.890554 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -175.021 Base-Backbone interact. energy: -1.219 local terms energy: -175.890323 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -776.074307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.074307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.139472 (E_RNA) where: Base-Base interactions energy: -538.275 where: short stacking energy: -232.617 Base-Backbone interact. energy: -4.380 local terms energy: -234.484560 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -62.010 Dist. restrs. and SS energy: 1.065 (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: 438 Temperature: 0.950000 Total energy: -741.943492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.943492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.873942 (E_RNA) where: Base-Base interactions energy: -515.287 where: short stacking energy: -219.466 Base-Backbone interact. energy: -1.618 local terms energy: -225.968779 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -698.628321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.628321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.170568 (E_RNA) where: Base-Base interactions energy: -489.569 where: short stacking energy: -207.413 Base-Backbone interact. energy: -0.540 local terms energy: -210.061276 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -692.629922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.629922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.273806 (E_RNA) where: Base-Base interactions energy: -502.181 where: short stacking energy: -222.862 Base-Backbone interact. energy: -0.392 local terms energy: -190.700697 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -658.186887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.186887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.342034 (E_RNA) where: Base-Base interactions energy: -467.150 where: short stacking energy: -191.676 Base-Backbone interact. energy: -1.040 local terms energy: -190.151436 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -47.150 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -650.870238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.870238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.604160 (E_RNA) where: Base-Base interactions energy: -462.735 where: short stacking energy: -191.261 Base-Backbone interact. energy: -0.710 local terms energy: -188.159292 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. 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: -676.685072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.685072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.780167 (E_RNA) where: Base-Base interactions energy: -485.726 where: short stacking energy: -212.082 Base-Backbone interact. energy: -0.702 local terms energy: -190.352905 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -63.193 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: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -606.179151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.179151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.921716 (E_RNA) where: Base-Base interactions energy: -444.321 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.874 local terms energy: -161.726270 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -608.911646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.911646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.731310 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -185.933 Base-Backbone interact. energy: 4.292 local terms energy: -171.176588 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -615.781944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.781944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.528002 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.323 local terms energy: -174.787498 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -766.721293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.721293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.211853 (E_RNA) where: Base-Base interactions energy: -534.241 where: short stacking energy: -211.531 Base-Backbone interact. energy: -0.901 local terms energy: -232.069724 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 0.491 (S_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: 439 Temperature: 0.950000 Total energy: -740.547971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.547971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.882172 (E_RNA) where: Base-Base interactions energy: -521.054 where: short stacking energy: -223.571 Base-Backbone interact. energy: -0.651 local terms energy: -219.177650 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -57.630 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: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -715.208375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.208375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.317527 (E_RNA) where: Base-Base interactions energy: -497.571 where: short stacking energy: -211.999 Base-Backbone interact. energy: -1.931 local terms energy: -215.815626 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -54.676 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: 439 Temperature: 1.050000 Total energy: -723.166355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.166355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.209741 (E_RNA) where: Base-Base interactions energy: -501.666 where: short stacking energy: -231.907 Base-Backbone interact. energy: -0.276 local terms energy: -221.267947 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -65.448 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: 439 Temperature: 1.100000 Total energy: -676.678959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.678959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.834884 (E_RNA) where: Base-Base interactions energy: -477.565 where: short stacking energy: -194.082 Base-Backbone interact. energy: -1.546 local terms energy: -198.723164 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -668.579093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.579093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.714201 (E_RNA) where: Base-Base interactions energy: -475.306 where: short stacking energy: -192.728 Base-Backbone interact. energy: 0.731 local terms energy: -194.138535 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -47.846 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -653.453840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.453840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.290558 (E_RNA) where: Base-Base interactions energy: -467.837 where: short stacking energy: -186.362 Base-Backbone interact. energy: -1.220 local terms energy: -185.233229 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -626.499187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.499187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.342866 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -167.528 Base-Backbone interact. energy: -2.119 local terms energy: -195.143671 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -604.965768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.965768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.771901 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -162.772 Base-Backbone interact. energy: 0.508 local terms energy: -181.712720 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -591.365779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.000640 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.249 local terms energy: -172.215732 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -766.960804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.960804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.140932 (E_RNA) where: Base-Base interactions energy: -540.391 where: short stacking energy: -249.180 Base-Backbone interact. energy: -0.313 local terms energy: -226.436317 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -64.205 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: 440 Temperature: 0.950000 Total energy: -732.503072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.503072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.767762 (E_RNA) where: Base-Base interactions energy: -517.182 where: short stacking energy: -222.319 Base-Backbone interact. energy: -2.501 local terms energy: -213.084362 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -62.605 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: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -708.771989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.771989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.387604 (E_RNA) where: Base-Base interactions energy: -489.697 where: short stacking energy: -208.135 Base-Backbone interact. energy: -2.394 local terms energy: -218.296637 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -701.668947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.668947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.399783 (E_RNA) where: Base-Base interactions energy: -509.284 where: short stacking energy: -202.273 Base-Backbone interact. energy: -2.167 local terms energy: -190.948967 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.731 (S_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: -676.782135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.782135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.814318 (E_RNA) where: Base-Base interactions energy: -486.717 where: short stacking energy: -198.210 Base-Backbone interact. energy: -0.807 local terms energy: -189.289805 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -53.917 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: 440 Temperature: 1.150000 Total energy: -680.052761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.052761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.174413 (E_RNA) where: Base-Base interactions energy: -480.915 where: short stacking energy: -193.211 Base-Backbone interact. energy: 0.226 local terms energy: -200.485800 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -649.757803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.757803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.576913 (E_RNA) where: Base-Base interactions energy: -469.256 where: short stacking energy: -189.406 Base-Backbone interact. energy: -0.867 local terms energy: -180.453904 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -604.180763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.180763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.007354 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -173.631 Base-Backbone interact. energy: -0.679 local terms energy: -187.578449 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -53.042 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -581.582831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.582831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832238 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -164.548 Base-Backbone interact. energy: 0.658 local terms energy: -176.607968 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 1.249 (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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -617.226211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.226211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.901186 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -192.402 Base-Backbone interact. energy: 0.686 local terms energy: -186.032124 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 1.675 (S_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: 441 Temperature: 0.900000 Total energy: -764.253352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.253352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.370466 (E_RNA) where: Base-Base interactions energy: -534.329 where: short stacking energy: -220.872 Base-Backbone interact. energy: -1.357 local terms energy: -228.684305 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -60.488 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -747.145020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.145020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.514516 (E_RNA) where: Base-Base interactions energy: -533.579 where: short stacking energy: -235.266 Base-Backbone interact. energy: -1.581 local terms energy: -213.354813 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -734.192752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.192752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.558460 (E_RNA) where: Base-Base interactions energy: -534.312 where: short stacking energy: -232.647 Base-Backbone interact. energy: 0.039 local terms energy: -200.285827 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -59.829 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: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -709.419750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.419750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.694524 (E_RNA) where: Base-Base interactions energy: -495.567 where: short stacking energy: -198.325 Base-Backbone interact. energy: -1.976 local terms energy: -212.151584 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -57.895 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -701.648386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.648386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.635966 (E_RNA) where: Base-Base interactions energy: -498.013 where: short stacking energy: -230.141 Base-Backbone interact. energy: -0.152 local terms energy: -204.470820 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 0.988 (S_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: 441 Temperature: 1.150000 Total energy: -637.722396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.722396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.165587 (E_RNA) where: Base-Base interactions energy: -455.798 where: short stacking energy: -188.366 Base-Backbone interact. energy: 0.135 local terms energy: -183.503154 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -627.499159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.499159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.873835 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -178.835 Base-Backbone interact. energy: 1.627 local terms energy: -188.818415 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -52.356 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -615.917646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.917646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.361908 (E_RNA) where: Base-Base interactions energy: -426.261 where: short stacking energy: -169.180 Base-Backbone interact. energy: 0.794 local terms energy: -190.894635 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -582.952021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.952021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754724 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.712 local terms energy: -178.536330 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -599.011759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.011759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.400393 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -174.960 Base-Backbone interact. energy: -0.179 local terms energy: -183.271985 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -40.054 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -771.506932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.506932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.915957 (E_RNA) where: Base-Base interactions energy: -534.948 where: short stacking energy: -229.218 Base-Backbone interact. energy: -1.548 local terms energy: -235.419988 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -62.551 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -733.691396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.691396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.950501 (E_RNA) where: Base-Base interactions energy: -509.764 where: short stacking energy: -227.847 Base-Backbone interact. energy: -0.207 local terms energy: -224.979631 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -64.873 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -725.927316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.927316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.084608 (E_RNA) where: Base-Base interactions energy: -515.939 where: short stacking energy: -212.300 Base-Backbone interact. energy: 0.854 local terms energy: -210.999308 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -57.747 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -715.485859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.485859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.663450 (E_RNA) where: Base-Base interactions energy: -500.697 where: short stacking energy: -213.859 Base-Backbone interact. energy: 3.850 local terms energy: -218.815884 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -57.579 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: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -703.737753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.737753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.941109 (E_RNA) where: Base-Base interactions energy: -494.624 where: short stacking energy: -217.012 Base-Backbone interact. energy: -2.303 local terms energy: -207.013629 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -59.762 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -657.904406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.904406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.468406 (E_RNA) where: Base-Base interactions energy: -475.161 where: short stacking energy: -197.423 Base-Backbone interact. energy: -1.136 local terms energy: -182.172181 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.642 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: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -640.464534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.464534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.142799 (E_RNA) where: Base-Base interactions energy: -449.879 where: short stacking energy: -189.809 Base-Backbone interact. energy: 1.585 local terms energy: -192.849440 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -620.085769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.085769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.867418 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -186.683 Base-Backbone interact. energy: -0.011 local terms energy: -179.878084 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -621.240676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.240676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.893758 (E_RNA) where: Base-Base interactions energy: -452.593 where: short stacking energy: -180.312 Base-Backbone interact. energy: -1.551 local terms energy: -167.750354 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -562.026840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310940 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -174.385 Base-Backbone interact. energy: -1.082 local terms energy: -165.361581 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 3.284 (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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -765.448581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.448581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.582732 (E_RNA) where: Base-Base interactions energy: -530.981 where: short stacking energy: -227.944 Base-Backbone interact. energy: -2.213 local terms energy: -232.388778 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -64.767 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: 443 Temperature: 0.950000 Total energy: -738.217153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.217153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.920367 (E_RNA) where: Base-Base interactions energy: -515.003 where: short stacking energy: -221.337 Base-Backbone interact. energy: -3.000 local terms energy: -220.917773 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -734.466771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.466771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.928086 (E_RNA) where: Base-Base interactions energy: -511.849 where: short stacking energy: -218.578 Base-Backbone interact. energy: -1.212 local terms energy: -223.866370 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -737.188123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.188123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.264042 (E_RNA) where: Base-Base interactions energy: -518.978 where: short stacking energy: -209.229 Base-Backbone interact. energy: -1.209 local terms energy: -217.076265 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -62.327 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -683.095489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.095489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.561240 (E_RNA) where: Base-Base interactions energy: -474.054 where: short stacking energy: -217.297 Base-Backbone interact. energy: 0.638 local terms energy: -210.145125 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -662.916412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.916412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.417027 (E_RNA) where: Base-Base interactions energy: -469.339 where: short stacking energy: -203.040 Base-Backbone interact. energy: 1.585 local terms energy: -195.662816 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -649.051913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.051913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.345163 (E_RNA) where: Base-Base interactions energy: -473.055 where: short stacking energy: -188.731 Base-Backbone interact. energy: 1.658 local terms energy: -177.948633 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -45.270 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -641.174227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.174227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.165609 (E_RNA) where: Base-Base interactions energy: -459.150 where: short stacking energy: -187.530 Base-Backbone interact. energy: -1.386 local terms energy: -181.630141 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -54.590 Dist. restrs. and SS energy: 0.991 (S_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: 443 Temperature: 1.300000 Total energy: -619.183341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.183341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.378467 (E_RNA) where: Base-Base interactions energy: -444.315 where: short stacking energy: -185.328 Base-Backbone interact. energy: 0.901 local terms energy: -177.964421 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -551.664531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.664531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626538 (E_RNA) where: Base-Base interactions energy: -397.080 where: short stacking energy: -154.838 Base-Backbone interact. energy: 4.576 local terms energy: -161.122674 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -762.064604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.064604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.372605 (E_RNA) where: Base-Base interactions energy: -531.262 where: short stacking energy: -233.705 Base-Backbone interact. energy: -0.816 local terms energy: -230.294641 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -59.809 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -749.589177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.589177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.945243 (E_RNA) where: Base-Base interactions energy: -530.204 where: short stacking energy: -215.339 Base-Backbone interact. energy: -0.789 local terms energy: -218.952352 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -60.607 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: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -727.511323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.511323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.654030 (E_RNA) where: Base-Base interactions energy: -512.723 where: short stacking energy: -212.947 Base-Backbone interact. energy: -0.493 local terms energy: -215.438600 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 1.143 (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: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -693.568371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.568371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.612674 (E_RNA) where: Base-Base interactions energy: -479.900 where: short stacking energy: -200.923 Base-Backbone interact. energy: -2.762 local terms energy: -211.950136 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 1.044 (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: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -654.891408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.891408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.014838 (E_RNA) where: Base-Base interactions energy: -457.961 where: short stacking energy: -187.619 Base-Backbone interact. energy: -0.763 local terms energy: -197.290608 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -666.693596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.693596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.594954 (E_RNA) where: Base-Base interactions energy: -468.694 where: short stacking energy: -191.807 Base-Backbone interact. energy: -1.187 local terms energy: -197.713826 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -53.984 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -679.044457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.044457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.739645 (E_RNA) where: Base-Base interactions energy: -479.754 where: short stacking energy: -201.749 Base-Backbone interact. energy: -1.468 local terms energy: -198.517545 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -637.211295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.211295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.116786 (E_RNA) where: Base-Base interactions energy: -447.718 where: short stacking energy: -187.121 Base-Backbone interact. energy: -0.374 local terms energy: -190.025588 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.905 (S_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: 444 Temperature: 1.300000 Total energy: -619.700507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.700507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.603003 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -176.400 Base-Backbone interact. energy: -0.628 local terms energy: -187.882978 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -564.033233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.033233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818824 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -174.099 Base-Backbone interact. energy: 5.225 local terms energy: -163.375789 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -770.215063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.215063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.656983 (E_RNA) where: Base-Base interactions energy: -543.977 where: short stacking energy: -227.647 Base-Backbone interact. energy: -2.480 local terms energy: -224.200109 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -740.805887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.805887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.938342 (E_RNA) where: Base-Base interactions energy: -518.354 where: short stacking energy: -214.865 Base-Backbone interact. energy: -0.370 local terms energy: -222.214240 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -56.108 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: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -738.663405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.663405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.314735 (E_RNA) where: Base-Base interactions energy: -522.812 where: short stacking energy: -221.332 Base-Backbone interact. energy: 0.392 local terms energy: -217.894853 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -731.208343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.208343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.182366 (E_RNA) where: Base-Base interactions energy: -509.944 where: short stacking energy: -229.036 Base-Backbone interact. energy: -1.047 local terms energy: -222.191433 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -664.265464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.265464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.704048 (E_RNA) where: Base-Base interactions energy: -458.842 where: short stacking energy: -194.835 Base-Backbone interact. energy: -0.591 local terms energy: -206.270408 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -683.244875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.244875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.788049 (E_RNA) where: Base-Base interactions energy: -476.011 where: short stacking energy: -217.380 Base-Backbone interact. energy: -0.733 local terms energy: -207.043633 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -655.735660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.735660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.188457 (E_RNA) where: Base-Base interactions energy: -471.981 where: short stacking energy: -205.387 Base-Backbone interact. energy: -0.185 local terms energy: -185.022797 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -53.849 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -623.162133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.162133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.176791 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -175.714 Base-Backbone interact. energy: -0.095 local terms energy: -186.241147 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 1.015 (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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -626.355819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.355819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.959290 (E_RNA) where: Base-Base interactions energy: -469.892 where: short stacking energy: -193.354 Base-Backbone interact. energy: -0.121 local terms energy: -156.946502 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -54.132 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -585.524124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.524124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.212911 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -177.316 Base-Backbone interact. energy: -2.030 local terms energy: -162.637900 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -778.603875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.603875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.733355 (E_RNA) where: Base-Base interactions energy: -560.812 where: short stacking energy: -230.165 Base-Backbone interact. energy: -0.497 local terms energy: -217.424341 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -59.307 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: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -743.556381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.556381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.826794 (E_RNA) where: Base-Base interactions energy: -528.802 where: short stacking energy: -221.581 Base-Backbone interact. energy: -0.829 local terms energy: -214.196610 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -60.760 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: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -747.232415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.232415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.849717 (E_RNA) where: Base-Base interactions energy: -528.503 where: short stacking energy: -218.350 Base-Backbone interact. energy: -3.248 local terms energy: -216.098579 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -713.527375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.527375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.052051 (E_RNA) where: Base-Base interactions energy: -491.083 where: short stacking energy: -204.225 Base-Backbone interact. energy: -0.373 local terms energy: -222.595161 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -62.620 Dist. restrs. and SS energy: 0.525 (S_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: 446 Temperature: 1.100000 Total energy: -707.551442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.551442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.001388 (E_RNA) where: Base-Base interactions energy: -501.274 where: short stacking energy: -209.977 Base-Backbone interact. energy: -2.440 local terms energy: -204.287677 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -671.079246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.079246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.203562 (E_RNA) where: Base-Base interactions energy: -476.668 where: short stacking energy: -204.491 Base-Backbone interact. energy: -1.792 local terms energy: -193.743116 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -55.253 Dist. restrs. and SS energy: 1.124 (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: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -648.359445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.359445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.623342 (E_RNA) where: Base-Base interactions energy: -454.693 where: short stacking energy: -182.324 Base-Backbone interact. energy: -0.267 local terms energy: -193.663200 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -46.138 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: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -626.284951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.284951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.345955 (E_RNA) where: Base-Base interactions energy: -448.268 where: short stacking energy: -184.577 Base-Backbone interact. energy: -1.559 local terms energy: -177.519227 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -597.794904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.794904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.327464 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -176.370 Base-Backbone interact. energy: -1.006 local terms energy: -156.539471 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -556.126343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.126343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.833161 (E_RNA) where: Base-Base interactions energy: -404.229 where: short stacking energy: -143.611 Base-Backbone interact. energy: -2.109 local terms energy: -150.495305 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -773.474336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.474336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.795701 (E_RNA) where: Base-Base interactions energy: -536.165 where: short stacking energy: -203.561 Base-Backbone interact. energy: -1.552 local terms energy: -236.078803 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -59.082 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: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -744.382121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.382121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.478795 (E_RNA) where: Base-Base interactions energy: -516.968 where: short stacking energy: -224.634 Base-Backbone interact. energy: -0.354 local terms energy: -228.156571 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: 1.097 (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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -741.968522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.968522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.026826 (E_RNA) where: Base-Base interactions energy: -522.965 where: short stacking energy: -215.838 Base-Backbone interact. energy: -2.940 local terms energy: -216.121433 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -59.426 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: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -743.182394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.182394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.534063 (E_RNA) where: Base-Base interactions energy: -518.124 where: short stacking energy: -235.199 Base-Backbone interact. energy: 0.938 local terms energy: -226.348637 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -66.152 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: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -700.731193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.731193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.217730 (E_RNA) where: Base-Base interactions energy: -502.114 where: short stacking energy: -219.117 Base-Backbone interact. energy: -1.800 local terms energy: -197.304595 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.487 (S_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: 447 Temperature: 1.150000 Total energy: -659.190016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.190016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.161672 (E_RNA) where: Base-Base interactions energy: -465.212 where: short stacking energy: -194.190 Base-Backbone interact. energy: -1.434 local terms energy: -193.515426 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -662.513108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.513108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.669540 (E_RNA) where: Base-Base interactions energy: -468.291 where: short stacking energy: -193.734 Base-Backbone interact. energy: -0.416 local terms energy: -193.962674 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.393 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: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -636.759228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.759228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.334164 (E_RNA) where: Base-Base interactions energy: -462.542 where: short stacking energy: -192.442 Base-Backbone interact. energy: 0.082 local terms energy: -174.874818 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -608.113844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.113844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073477 (E_RNA) where: Base-Base interactions energy: -433.835 where: short stacking energy: -184.243 Base-Backbone interact. energy: -0.326 local terms energy: -174.912652 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -586.473497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.641927 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -158.504 Base-Backbone interact. energy: 1.700 local terms energy: -166.187919 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -767.213914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.213914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.000807 (E_RNA) where: Base-Base interactions energy: -543.519 where: short stacking energy: -226.318 Base-Backbone interact. energy: -2.840 local terms energy: -221.641032 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -60.030 Dist. restrs. and SS energy: 0.787 (S_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: 448 Temperature: 0.950000 Total energy: -767.258212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.258212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.421283 (E_RNA) where: Base-Base interactions energy: -542.522 where: short stacking energy: -219.946 Base-Backbone interact. energy: -0.600 local terms energy: -224.298906 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -57.719 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: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -735.452065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.452065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.766244 (E_RNA) where: Base-Base interactions energy: -516.253 where: short stacking energy: -213.764 Base-Backbone interact. energy: 0.902 local terms energy: -220.414893 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -61.171 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: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -725.428204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.428204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.483072 (E_RNA) where: Base-Base interactions energy: -511.961 where: short stacking energy: -221.731 Base-Backbone interact. energy: -1.252 local terms energy: -212.269723 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -57.623 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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -705.744582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.744582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.000841 (E_RNA) where: Base-Base interactions energy: -494.172 where: short stacking energy: -214.770 Base-Backbone interact. energy: -1.096 local terms energy: -210.732847 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -61.086 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: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -647.336644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.336644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.655588 (E_RNA) where: Base-Base interactions energy: -465.215 where: short stacking energy: -198.754 Base-Backbone interact. energy: -1.167 local terms energy: -181.273397 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -45.302 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: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -664.156132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.156132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.289995 (E_RNA) where: Base-Base interactions energy: -477.865 where: short stacking energy: -189.061 Base-Backbone interact. energy: -1.739 local terms energy: -184.686075 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -45.609 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: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -629.879728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.879728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.809600 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -175.533 Base-Backbone interact. energy: -2.031 local terms energy: -191.813438 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -596.151138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.151138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.002783 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -171.724 Base-Backbone interact. energy: 4.067 local terms energy: -176.056690 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -545.006221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.006221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.136214 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -156.209 Base-Backbone interact. energy: -1.250 local terms energy: -156.759019 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 3.130 (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: 449 Temperature: 0.900000 Total energy: -755.270759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.270759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.878687 (E_RNA) where: Base-Base interactions energy: -540.634 where: short stacking energy: -229.047 Base-Backbone interact. energy: -1.642 local terms energy: -214.603141 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -745.363706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.363706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.613210 (E_RNA) where: Base-Base interactions energy: -511.090 where: short stacking energy: -211.774 Base-Backbone interact. energy: -0.686 local terms energy: -233.837548 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -60.054 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: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -742.476378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.476378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.729187 (E_RNA) where: Base-Base interactions energy: -516.813 where: short stacking energy: -220.852 Base-Backbone interact. energy: -2.111 local terms energy: -223.804748 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -60.951 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: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -715.473763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.473763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.994430 (E_RNA) where: Base-Base interactions energy: -506.250 where: short stacking energy: -210.033 Base-Backbone interact. energy: -0.747 local terms energy: -208.997829 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -61.135 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -683.206199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.206199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.646772 (E_RNA) where: Base-Base interactions energy: -455.997 where: short stacking energy: -200.044 Base-Backbone interact. energy: -2.777 local terms energy: -224.871925 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -683.073281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.073281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.568560 (E_RNA) where: Base-Base interactions energy: -480.279 where: short stacking energy: -195.599 Base-Backbone interact. energy: -2.935 local terms energy: -200.353912 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -653.069566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.069566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.180936 (E_RNA) where: Base-Base interactions energy: -463.601 where: short stacking energy: -194.712 Base-Backbone interact. energy: -0.671 local terms energy: -189.908181 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -662.003385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.003385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.822534 (E_RNA) where: Base-Base interactions energy: -471.712 where: short stacking energy: -212.272 Base-Backbone interact. energy: -0.214 local terms energy: -190.896632 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -605.469407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.469407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102427 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -166.768 Base-Backbone interact. energy: -1.522 local terms energy: -169.724861 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -564.604118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.604118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.040793 (E_RNA) where: Base-Base interactions energy: -397.654 where: short stacking energy: -158.509 Base-Backbone interact. energy: -1.214 local terms energy: -172.172796 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 6.437 (S_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: 450 Temperature: 0.900000 Total energy: -765.929174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.929174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.862752 (E_RNA) where: Base-Base interactions energy: -537.399 where: short stacking energy: -220.457 Base-Backbone interact. energy: -1.465 local terms energy: -227.998296 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -743.501362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.501362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.622167 (E_RNA) where: Base-Base interactions energy: -523.473 where: short stacking energy: -218.374 Base-Backbone interact. energy: -0.295 local terms energy: -219.854168 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -55.606 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: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -735.643204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.643204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.074014 (E_RNA) where: Base-Base interactions energy: -514.840 where: short stacking energy: -224.828 Base-Backbone interact. energy: -0.661 local terms energy: -220.573529 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 0.431 (S_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: 450 Temperature: 1.050000 Total energy: -725.891691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.891691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.971707 (E_RNA) where: Base-Base interactions energy: -514.925 where: short stacking energy: -224.830 Base-Backbone interact. energy: -1.396 local terms energy: -209.650572 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -60.639 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: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -695.863178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.863178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.172150 (E_RNA) where: Base-Base interactions energy: -503.226 where: short stacking energy: -213.511 Base-Backbone interact. energy: -0.581 local terms energy: -192.365405 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -51.617 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: 450 Temperature: 1.150000 Total energy: -689.308247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.308247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.232879 (E_RNA) where: Base-Base interactions energy: -479.900 where: short stacking energy: -197.770 Base-Backbone interact. energy: -0.176 local terms energy: -211.156985 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -634.248355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.248355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.350716 (E_RNA) where: Base-Base interactions energy: -461.939 where: short stacking energy: -192.451 Base-Backbone interact. energy: 3.384 local terms energy: -178.795984 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 3.102 (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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -632.917272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.917272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.711305 (E_RNA) where: Base-Base interactions energy: -435.649 where: short stacking energy: -182.138 Base-Backbone interact. energy: -1.316 local terms energy: -196.746476 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -573.093153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.093153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.742798 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -156.721 Base-Backbone interact. energy: -1.077 local terms energy: -173.071202 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -591.157887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.157887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.797118 (E_RNA) where: Base-Base interactions energy: -423.074 where: short stacking energy: -164.750 Base-Backbone interact. energy: -1.787 local terms energy: -166.936754 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -771.115201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.115201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.158938 (E_RNA) where: Base-Base interactions energy: -542.524 where: short stacking energy: -223.711 Base-Backbone interact. energy: -1.002 local terms energy: -228.632712 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -57.374 Dist. restrs. and SS energy: 1.044 (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: 451 Temperature: 0.950000 Total energy: -732.069402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.069402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.528282 (E_RNA) where: Base-Base interactions energy: -512.196 where: short stacking energy: -210.904 Base-Backbone interact. energy: -0.920 local terms energy: -219.411694 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -739.768601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.768601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.149206 (E_RNA) where: Base-Base interactions energy: -510.851 where: short stacking energy: -227.483 Base-Backbone interact. energy: -2.460 local terms energy: -226.838003 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: 0.381 (S_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: 451 Temperature: 1.050000 Total energy: -730.727736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.727736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.788311 (E_RNA) where: Base-Base interactions energy: -518.455 where: short stacking energy: -222.800 Base-Backbone interact. energy: -0.704 local terms energy: -212.628813 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -61.023 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -709.348879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.348879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.730912 (E_RNA) where: Base-Base interactions energy: -496.653 where: short stacking energy: -209.388 Base-Backbone interact. energy: -1.017 local terms energy: -212.060831 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -57.931 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: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -678.420073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.420073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.844327 (E_RNA) where: Base-Base interactions energy: -472.924 where: short stacking energy: -204.570 Base-Backbone interact. energy: -0.292 local terms energy: -205.629122 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -645.739682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.739682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.528791 (E_RNA) where: Base-Base interactions energy: -452.289 where: short stacking energy: -190.130 Base-Backbone interact. energy: -0.912 local terms energy: -193.327674 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -620.263059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.263059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.612026 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -171.099 Base-Backbone interact. energy: -1.375 local terms energy: -178.953111 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -43.973 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: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -585.619928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.619928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473119 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -182.047 Base-Backbone interact. energy: -3.065 local terms energy: -160.047251 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -598.227208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.408524 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -163.705 Base-Backbone interact. energy: -1.500 local terms energy: -178.345461 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -764.980487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.980487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.222044 (E_RNA) where: Base-Base interactions energy: -539.304 where: short stacking energy: -223.181 Base-Backbone interact. energy: -0.998 local terms energy: -225.919644 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -731.618279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.618279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.002459 (E_RNA) where: Base-Base interactions energy: -514.518 where: short stacking energy: -226.385 Base-Backbone interact. energy: -1.551 local terms energy: -215.933528 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -757.946990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.946990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.960668 (E_RNA) where: Base-Base interactions energy: -529.142 where: short stacking energy: -218.521 Base-Backbone interact. energy: -2.894 local terms energy: -226.924145 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -695.560240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.560240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.769462 (E_RNA) where: Base-Base interactions energy: -478.610 where: short stacking energy: -208.472 Base-Backbone interact. energy: -0.063 local terms energy: -217.096988 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -57.722 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: 452 Temperature: 1.100000 Total energy: -693.791865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.791865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.408400 (E_RNA) where: Base-Base interactions energy: -493.505 where: short stacking energy: -202.165 Base-Backbone interact. energy: -0.615 local terms energy: -200.288085 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -686.834806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.834806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.164775 (E_RNA) where: Base-Base interactions energy: -488.715 where: short stacking energy: -208.458 Base-Backbone interact. energy: -3.072 local terms energy: -195.377871 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -53.155 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: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -634.750228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.750228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.119937 (E_RNA) where: Base-Base interactions energy: -464.393 where: short stacking energy: -190.906 Base-Backbone interact. energy: -0.187 local terms energy: -171.539270 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -622.616796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.616796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.807116 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -190.478 Base-Backbone interact. energy: 0.092 local terms energy: -180.026776 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -45.852 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: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -580.137823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.137823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.441062 (E_RNA) where: Base-Base interactions energy: -414.068 where: short stacking energy: -164.750 Base-Backbone interact. energy: -2.345 local terms energy: -165.027794 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -575.906852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.362681 (E_RNA) where: Base-Base interactions energy: -412.644 where: short stacking energy: -170.266 Base-Backbone interact. energy: -1.092 local terms energy: -167.626576 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -768.508573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.508573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.453814 (E_RNA) where: Base-Base interactions energy: -536.435 where: short stacking energy: -228.971 Base-Backbone interact. energy: -2.507 local terms energy: -230.512044 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -63.722 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -744.605249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.605249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.762472 (E_RNA) where: Base-Base interactions energy: -525.388 where: short stacking energy: -219.696 Base-Backbone interact. energy: 0.572 local terms energy: -219.946881 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -61.245 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: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -745.867822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.867822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.130238 (E_RNA) where: Base-Base interactions energy: -517.289 where: short stacking energy: -213.671 Base-Backbone interact. energy: -1.763 local terms energy: -229.078281 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -35.702 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -680.339259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.339259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.361002 (E_RNA) where: Base-Base interactions energy: -488.655 where: short stacking energy: -199.003 Base-Backbone interact. energy: -0.263 local terms energy: -192.442641 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -689.018385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.018385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.588832 (E_RNA) where: Base-Base interactions energy: -482.493 where: short stacking energy: -199.315 Base-Backbone interact. energy: -2.330 local terms energy: -204.765628 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: 0.570 (S_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: 453 Temperature: 1.150000 Total energy: -643.563634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.563634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.733500 (E_RNA) where: Base-Base interactions energy: -451.231 where: short stacking energy: -195.548 Base-Backbone interact. energy: -0.628 local terms energy: -191.874655 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -37.652 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -636.405300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.405300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.613646 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -178.620 Base-Backbone interact. energy: -0.371 local terms energy: -207.515672 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -47.129 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -615.921203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.921203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.292073 (E_RNA) where: Base-Base interactions energy: -444.150 where: short stacking energy: -177.149 Base-Backbone interact. energy: -0.977 local terms energy: -171.164856 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -589.762764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.242976 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.540 local terms energy: -176.871072 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -557.916691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.916691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032589 (E_RNA) where: Base-Base interactions energy: -398.441 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.692 local terms energy: -162.899792 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 4.116 (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: 454 Temperature: 0.900000 Total energy: -759.081176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.081176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.844439 (E_RNA) where: Base-Base interactions energy: -533.890 where: short stacking energy: -223.165 Base-Backbone interact. energy: -2.039 local terms energy: -223.914961 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -65.370 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -749.615798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.615798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.900996 (E_RNA) where: Base-Base interactions energy: -511.996 where: short stacking energy: -217.166 Base-Backbone interact. energy: -2.131 local terms energy: -235.773664 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -56.863 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: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -743.889697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.889697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.191477 (E_RNA) where: Base-Base interactions energy: -530.163 where: short stacking energy: -214.426 Base-Backbone interact. energy: 2.550 local terms energy: -217.577561 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -685.688802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.688802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.119809 (E_RNA) where: Base-Base interactions energy: -485.924 where: short stacking energy: -190.615 Base-Backbone interact. energy: -1.318 local terms energy: -198.878459 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.431 (S_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: 454 Temperature: 1.100000 Total energy: -689.750307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.750307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.321570 (E_RNA) where: Base-Base interactions energy: -489.910 where: short stacking energy: -192.893 Base-Backbone interact. energy: 0.238 local terms energy: -201.649594 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -647.609606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.609606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.182686 (E_RNA) where: Base-Base interactions energy: -461.356 where: short stacking energy: -198.974 Base-Backbone interact. energy: -1.855 local terms energy: -184.971265 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.573 (S_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: 454 Temperature: 1.200000 Total energy: -644.041410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.041410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.592086 (E_RNA) where: Base-Base interactions energy: -452.959 where: short stacking energy: -189.562 Base-Backbone interact. energy: -1.302 local terms energy: -190.330871 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -602.159230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.159230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879656 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -177.714 Base-Backbone interact. energy: -0.743 local terms energy: -172.821001 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -616.116029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.116029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.710864 (E_RNA) where: Base-Base interactions energy: -446.644 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.279 local terms energy: -170.787859 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -600.746063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720797 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -181.608 Base-Backbone interact. energy: -0.436 local terms energy: -173.109982 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -760.555765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.555765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.766908 (E_RNA) where: Base-Base interactions energy: -541.927 where: short stacking energy: -221.642 Base-Backbone interact. energy: -1.107 local terms energy: -219.732616 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -761.431407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.431407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.815751 (E_RNA) where: Base-Base interactions energy: -540.312 where: short stacking energy: -232.483 Base-Backbone interact. energy: -0.787 local terms energy: -221.716843 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -65.252 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -739.230109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.230109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.416050 (E_RNA) where: Base-Base interactions energy: -522.409 where: short stacking energy: -216.787 Base-Backbone interact. energy: 1.049 local terms energy: -218.055951 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -56.815 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: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -699.822218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.822218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.518015 (E_RNA) where: Base-Base interactions energy: -493.347 where: short stacking energy: -201.222 Base-Backbone interact. energy: -0.934 local terms energy: -206.237531 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -660.307769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.307769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.833288 (E_RNA) where: Base-Base interactions energy: -478.062 where: short stacking energy: -183.198 Base-Backbone interact. energy: 0.068 local terms energy: -182.839141 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -682.116651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.116651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.387975 (E_RNA) where: Base-Base interactions energy: -489.782 where: short stacking energy: -216.863 Base-Backbone interact. energy: -0.418 local terms energy: -192.188510 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -56.274 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -648.768901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.768901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.651665 (E_RNA) where: Base-Base interactions energy: -463.489 where: short stacking energy: -179.931 Base-Backbone interact. energy: -1.511 local terms energy: -184.651833 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -639.871063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.871063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.925988 (E_RNA) where: Base-Base interactions energy: -454.987 where: short stacking energy: -193.156 Base-Backbone interact. energy: -4.736 local terms energy: -181.203356 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -593.235296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462510 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -169.920 Base-Backbone interact. energy: 0.019 local terms energy: -170.044743 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -44.739 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: 455 Temperature: 1.350000 Total energy: -551.674209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.674209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.940444 (E_RNA) where: Base-Base interactions energy: -385.901 where: short stacking energy: -153.505 Base-Backbone interact. energy: -1.912 local terms energy: -165.127700 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -772.624886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.624886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.636592 (E_RNA) where: Base-Base interactions energy: -538.657 where: short stacking energy: -232.618 Base-Backbone interact. energy: -1.836 local terms energy: -233.143164 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 1.012 (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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -766.867162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.867162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.161058 (E_RNA) where: Base-Base interactions energy: -543.614 where: short stacking energy: -230.746 Base-Backbone interact. energy: -2.509 local terms energy: -222.037323 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -68.538 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -740.058575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.058575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.293727 (E_RNA) where: Base-Base interactions energy: -521.373 where: short stacking energy: -236.854 Base-Backbone interact. energy: -0.069 local terms energy: -218.851754 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -64.170 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -699.516289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.516289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.927326 (E_RNA) where: Base-Base interactions energy: -502.581 where: short stacking energy: -198.205 Base-Backbone interact. energy: -0.929 local terms energy: -196.417648 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.095 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: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -691.627756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.627756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.868522 (E_RNA) where: Base-Base interactions energy: -495.835 where: short stacking energy: -217.863 Base-Backbone interact. energy: -0.645 local terms energy: -196.388393 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -679.861215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.861215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.345074 (E_RNA) where: Base-Base interactions energy: -494.659 where: short stacking energy: -201.429 Base-Backbone interact. energy: -3.375 local terms energy: -182.311120 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -648.649480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.649480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.171368 (E_RNA) where: Base-Base interactions energy: -467.443 where: short stacking energy: -193.600 Base-Backbone interact. energy: -0.594 local terms energy: -181.134293 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -636.699209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.699209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.239883 (E_RNA) where: Base-Base interactions energy: -458.364 where: short stacking energy: -196.796 Base-Backbone interact. energy: -0.239 local terms energy: -178.637230 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -610.642662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.642662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.667095 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.931 local terms energy: -165.244378 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -37.847 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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -573.138655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.138655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.631384 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -155.974 Base-Backbone interact. energy: 2.060 local terms energy: -176.585184 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -767.155106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.155106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.314861 (E_RNA) where: Base-Base interactions energy: -532.615 where: short stacking energy: -232.998 Base-Backbone interact. energy: -2.259 local terms energy: -233.441411 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -748.115378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.115378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.265311 (E_RNA) where: Base-Base interactions energy: -525.923 where: short stacking energy: -214.519 Base-Backbone interact. energy: -1.855 local terms energy: -220.487887 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -59.882 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: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -725.240699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.240699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.383874 (E_RNA) where: Base-Base interactions energy: -514.362 where: short stacking energy: -233.942 Base-Backbone interact. energy: -1.815 local terms energy: -209.207075 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -58.532 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: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -720.019757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.019757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.357109 (E_RNA) where: Base-Base interactions energy: -518.736 where: short stacking energy: -205.000 Base-Backbone interact. energy: -2.657 local terms energy: -198.964564 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -56.220 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: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -683.521378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.521378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.262405 (E_RNA) where: Base-Base interactions energy: -488.681 where: short stacking energy: -195.154 Base-Backbone interact. energy: 0.228 local terms energy: -195.809309 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.741 (S_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: 457 Temperature: 1.150000 Total energy: -645.596647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.596647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.057977 (E_RNA) where: Base-Base interactions energy: -466.228 where: short stacking energy: -191.218 Base-Backbone interact. energy: -1.165 local terms energy: -179.665404 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -652.492585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.492585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.500507 (E_RNA) where: Base-Base interactions energy: -467.256 where: short stacking energy: -194.845 Base-Backbone interact. energy: -0.492 local terms energy: -185.751934 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 1.008 (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: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -631.577441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.577441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.210085 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -183.942 Base-Backbone interact. energy: -0.759 local terms energy: -186.041494 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -611.051975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.051975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.623216 (E_RNA) where: Base-Base interactions energy: -420.886 where: short stacking energy: -170.959 Base-Backbone interact. energy: 1.643 local terms energy: -192.380216 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -43.438 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -581.563859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.563859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084381 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -168.720 Base-Backbone interact. energy: -1.151 local terms energy: -157.962816 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.521 (S_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: -776.468286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.468286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.743920 (E_RNA) where: Base-Base interactions energy: -552.360 where: short stacking energy: -234.116 Base-Backbone interact. energy: -1.611 local terms energy: -222.772991 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -66.585 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: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -761.727815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.727815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.329137 (E_RNA) where: Base-Base interactions energy: -529.999 where: short stacking energy: -230.165 Base-Backbone interact. energy: -0.866 local terms energy: -232.463431 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -64.667 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -747.042119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.042119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.462113 (E_RNA) where: Base-Base interactions energy: -519.196 where: short stacking energy: -214.357 Base-Backbone interact. energy: -2.167 local terms energy: -226.099467 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -57.119 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: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -701.187898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.187898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.385941 (E_RNA) where: Base-Base interactions energy: -491.982 where: short stacking energy: -217.127 Base-Backbone interact. energy: -2.525 local terms energy: -206.878806 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -56.174 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: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -707.485607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.485607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.649635 (E_RNA) where: Base-Base interactions energy: -512.383 where: short stacking energy: -224.235 Base-Backbone interact. energy: -0.110 local terms energy: -195.156705 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -60.896 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: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -661.357874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.357874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.634493 (E_RNA) where: Base-Base interactions energy: -467.537 where: short stacking energy: -189.939 Base-Backbone interact. energy: -1.547 local terms energy: -192.550377 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -50.117 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: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -660.064217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.064217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.178289 (E_RNA) where: Base-Base interactions energy: -464.625 where: short stacking energy: -188.266 Base-Backbone interact. energy: -0.407 local terms energy: -196.146453 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -639.700390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.700390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.651742 (E_RNA) where: Base-Base interactions energy: -456.201 where: short stacking energy: -179.054 Base-Backbone interact. energy: -0.564 local terms energy: -183.886827 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -593.779314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.114408 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -169.354 Base-Backbone interact. energy: 2.465 local terms energy: -171.520516 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 1.335 (S_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: 458 Temperature: 1.350000 Total energy: -600.199250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.199250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.544366 (E_RNA) where: Base-Base interactions energy: -427.969 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.059 local terms energy: -175.515665 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 3.345 (S_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: -770.441468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.441468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.830518 (E_RNA) where: Base-Base interactions energy: -543.271 where: short stacking energy: -226.783 Base-Backbone interact. energy: -0.835 local terms energy: -227.723775 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -62.140 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -758.899217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.899217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.224175 (E_RNA) where: Base-Base interactions energy: -540.719 where: short stacking energy: -220.027 Base-Backbone interact. energy: -3.040 local terms energy: -215.465259 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -62.668 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: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -752.956251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.956251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.406262 (E_RNA) where: Base-Base interactions energy: -527.813 where: short stacking energy: -220.170 Base-Backbone interact. energy: -0.857 local terms energy: -225.736974 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -62.849 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -705.742573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.742573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.851010 (E_RNA) where: Base-Base interactions energy: -501.972 where: short stacking energy: -203.142 Base-Backbone interact. energy: -0.426 local terms energy: -203.452714 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -53.899 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: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -689.574941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.574941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.844332 (E_RNA) where: Base-Base interactions energy: -484.266 where: short stacking energy: -218.592 Base-Backbone interact. energy: -0.297 local terms energy: -205.281270 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -56.002 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: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -661.156971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.156971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.836774 (E_RNA) where: Base-Base interactions energy: -464.910 where: short stacking energy: -187.024 Base-Backbone interact. energy: -2.321 local terms energy: -194.605817 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -630.158721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.158721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.810167 (E_RNA) where: Base-Base interactions energy: -447.384 where: short stacking energy: -182.154 Base-Backbone interact. energy: 0.092 local terms energy: -183.518233 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -635.294707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.294707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.123329 (E_RNA) where: Base-Base interactions energy: -475.428 where: short stacking energy: -207.251 Base-Backbone interact. energy: -1.353 local terms energy: -159.342395 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.155 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -631.155308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.155308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.734591 (E_RNA) where: Base-Base interactions energy: -457.039 where: short stacking energy: -200.721 Base-Backbone interact. energy: -0.661 local terms energy: -174.035050 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.579 (S_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: 459 Temperature: 1.350000 Total energy: -592.840574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.606629 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.014 local terms energy: -176.384949 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -778.601928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.601928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.965329 (E_RNA) where: Base-Base interactions energy: -545.598 where: short stacking energy: -232.674 Base-Backbone interact. energy: -1.311 local terms energy: -233.056506 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -754.423955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.423955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.208737 (E_RNA) where: Base-Base interactions energy: -528.866 where: short stacking energy: -225.984 Base-Backbone interact. energy: -2.698 local terms energy: -223.644246 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -744.776121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.776121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.048653 (E_RNA) where: Base-Base interactions energy: -519.240 where: short stacking energy: -214.775 Base-Backbone interact. energy: -1.611 local terms energy: -224.197651 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -58.432 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: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -715.910950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.910950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.867974 (E_RNA) where: Base-Base interactions energy: -488.270 where: short stacking energy: -208.022 Base-Backbone interact. energy: -1.443 local terms energy: -227.154690 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -704.635426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.635426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.014373 (E_RNA) where: Base-Base interactions energy: -485.706 where: short stacking energy: -210.764 Base-Backbone interact. energy: -0.562 local terms energy: -218.746958 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -57.100 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: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -651.287681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.287681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.877839 (E_RNA) where: Base-Base interactions energy: -467.879 where: short stacking energy: -187.506 Base-Backbone interact. energy: 0.175 local terms energy: -184.173353 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -45.759 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -671.993391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.993391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.366308 (E_RNA) where: Base-Base interactions energy: -477.161 where: short stacking energy: -201.123 Base-Backbone interact. energy: -2.405 local terms energy: -192.800849 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -57.017 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: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -634.803860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.803860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.424237 (E_RNA) where: Base-Base interactions energy: -441.904 where: short stacking energy: -180.707 Base-Backbone interact. energy: -0.872 local terms energy: -192.647744 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -593.864545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.864545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.908712 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -181.249 Base-Backbone interact. energy: -0.573 local terms energy: -170.932600 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -589.853201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028569 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -149.546 Base-Backbone interact. energy: -1.439 local terms energy: -182.846738 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -764.562777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.562777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.098529 (E_RNA) where: Base-Base interactions energy: -533.147 where: short stacking energy: -225.523 Base-Backbone interact. energy: -0.519 local terms energy: -232.432358 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 1.536 (S_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: 461 Temperature: 0.950000 Total energy: -746.755173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.755173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.200317 (E_RNA) where: Base-Base interactions energy: -533.830 where: short stacking energy: -221.268 Base-Backbone interact. energy: 0.225 local terms energy: -213.595602 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -61.205 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: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -721.164099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.164099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.408328 (E_RNA) where: Base-Base interactions energy: -501.624 where: short stacking energy: -199.976 Base-Backbone interact. energy: 0.066 local terms energy: -219.850293 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -53.289 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -714.376125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.376125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.881208 (E_RNA) where: Base-Base interactions energy: -494.365 where: short stacking energy: -225.170 Base-Backbone interact. energy: -0.932 local terms energy: -219.584722 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -694.530455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.530455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.687007 (E_RNA) where: Base-Base interactions energy: -487.806 where: short stacking energy: -210.060 Base-Backbone interact. energy: -0.431 local terms energy: -206.450315 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -54.021 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: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -672.612322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.612322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.615628 (E_RNA) where: Base-Base interactions energy: -490.343 where: short stacking energy: -219.326 Base-Backbone interact. energy: -1.935 local terms energy: -181.338083 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -624.863368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.863368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.199016 (E_RNA) where: Base-Base interactions energy: -440.990 where: short stacking energy: -195.523 Base-Backbone interact. energy: 1.447 local terms energy: -185.656064 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -48.216 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: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -612.762456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.762456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108608 (E_RNA) where: Base-Base interactions energy: -455.855 where: short stacking energy: -173.684 Base-Backbone interact. energy: -1.344 local terms energy: -155.909263 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -47.997 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: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -615.434148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.434148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.229158 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.979 local terms energy: -171.952032 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -561.166021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.166021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.164479 (E_RNA) where: Base-Base interactions energy: -400.255 where: short stacking energy: -157.229 Base-Backbone interact. energy: -1.071 local terms energy: -160.838559 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -776.210703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.210703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.490289 (E_RNA) where: Base-Base interactions energy: -545.782 where: short stacking energy: -227.740 Base-Backbone interact. energy: -2.593 local terms energy: -228.115737 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -65.874 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: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -763.072473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.072473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.172558 (E_RNA) where: Base-Base interactions energy: -542.024 where: short stacking energy: -239.708 Base-Backbone interact. energy: -0.783 local terms energy: -220.365778 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -62.100 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -722.313300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.313300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.652593 (E_RNA) where: Base-Base interactions energy: -508.506 where: short stacking energy: -220.983 Base-Backbone interact. energy: -0.842 local terms energy: -213.304989 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -62.845 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -701.169028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.169028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.959328 (E_RNA) where: Base-Base interactions energy: -499.300 where: short stacking energy: -205.061 Base-Backbone interact. energy: -1.212 local terms energy: -203.446893 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -685.118926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.118926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.551725 (E_RNA) where: Base-Base interactions energy: -480.290 where: short stacking energy: -201.589 Base-Backbone interact. energy: 1.158 local terms energy: -206.419554 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -643.713771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.713771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.526054 (E_RNA) where: Base-Base interactions energy: -453.363 where: short stacking energy: -191.742 Base-Backbone interact. energy: -1.006 local terms energy: -190.156882 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -646.573035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.573035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.794165 (E_RNA) where: Base-Base interactions energy: -459.070 where: short stacking energy: -183.916 Base-Backbone interact. energy: -0.169 local terms energy: -187.555565 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.103 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: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -605.261992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.166767 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.798 local terms energy: -189.255090 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.905 (S_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: -632.734803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.734803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.099169 (E_RNA) where: Base-Base interactions energy: -450.174 where: short stacking energy: -195.217 Base-Backbone interact. energy: 3.598 local terms energy: -186.522617 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -48.154 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -558.141866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.141866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533923 (E_RNA) where: Base-Base interactions energy: -399.679 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.677 local terms energy: -162.178043 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -779.648325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.648325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.875961 (E_RNA) where: Base-Base interactions energy: -549.896 where: short stacking energy: -230.871 Base-Backbone interact. energy: 0.088 local terms energy: -230.067684 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -57.366 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -768.095487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.095487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.288818 (E_RNA) where: Base-Base interactions energy: -547.355 where: short stacking energy: -243.560 Base-Backbone interact. energy: -0.845 local terms energy: -220.088751 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -57.288 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: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -729.180896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.180896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.821213 (E_RNA) where: Base-Base interactions energy: -506.228 where: short stacking energy: -221.910 Base-Backbone interact. energy: -0.279 local terms energy: -223.313888 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -722.001086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.001086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.953464 (E_RNA) where: Base-Base interactions energy: -515.849 where: short stacking energy: -206.205 Base-Backbone interact. energy: -0.841 local terms energy: -206.263468 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -58.205 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -702.322252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.322252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.169819 (E_RNA) where: Base-Base interactions energy: -491.438 where: short stacking energy: -207.667 Base-Backbone interact. energy: -1.458 local terms energy: -210.273897 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -61.085 Dist. restrs. and SS energy: 0.848 (S_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: 463 Temperature: 1.150000 Total energy: -648.865118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.865118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.430269 (E_RNA) where: Base-Base interactions energy: -458.960 where: short stacking energy: -190.847 Base-Backbone interact. energy: -0.983 local terms energy: -189.487029 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -51.573 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: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -622.397134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.397134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.200451 (E_RNA) where: Base-Base interactions energy: -448.328 where: short stacking energy: -188.679 Base-Backbone interact. energy: -1.014 local terms energy: -173.858269 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. 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: -625.566083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.566083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.966571 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -178.804 Base-Backbone interact. energy: -1.178 local terms energy: -198.436065 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -605.386780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283967 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -171.691 Base-Backbone interact. energy: 0.999 local terms energy: -176.183926 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -581.880266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.880266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574635 (E_RNA) where: Base-Base interactions energy: -406.673 where: short stacking energy: -167.888 Base-Backbone interact. energy: -1.051 local terms energy: -174.850250 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -772.466546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.466546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.567142 (E_RNA) where: Base-Base interactions energy: -538.219 where: short stacking energy: -221.212 Base-Backbone interact. energy: -3.113 local terms energy: -231.236011 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -58.746 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: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -759.462311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.462311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.910909 (E_RNA) where: Base-Base interactions energy: -539.407 where: short stacking energy: -233.042 Base-Backbone interact. energy: -1.703 local terms energy: -218.801381 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 0.449 (S_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: 464 Temperature: 1.000000 Total energy: -732.954320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.954320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.119668 (E_RNA) where: Base-Base interactions energy: -518.973 where: short stacking energy: -231.529 Base-Backbone interact. energy: -1.517 local terms energy: -212.629192 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -58.827 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: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -719.499596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.499596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.919067 (E_RNA) where: Base-Base interactions energy: -515.190 where: short stacking energy: -214.924 Base-Backbone interact. energy: -1.682 local terms energy: -203.046304 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -670.509376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.509376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.714751 (E_RNA) where: Base-Base interactions energy: -466.551 where: short stacking energy: -206.398 Base-Backbone interact. energy: -0.138 local terms energy: -204.026249 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -54.226 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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -681.558612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.558612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.648719 (E_RNA) where: Base-Base interactions energy: -484.844 where: short stacking energy: -204.883 Base-Backbone interact. energy: -0.389 local terms energy: -197.416198 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -636.461746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.461746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.706485 (E_RNA) where: Base-Base interactions energy: -449.799 where: short stacking energy: -191.082 Base-Backbone interact. energy: -0.200 local terms energy: -186.707028 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -51.166 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -640.360550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.360550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.918041 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -182.106 Base-Backbone interact. energy: -1.929 local terms energy: -195.731573 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -627.889533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.889533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.536914 (E_RNA) where: Base-Base interactions energy: -455.301 where: short stacking energy: -193.551 Base-Backbone interact. energy: 0.984 local terms energy: -174.220543 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -594.013667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649429 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -181.461 Base-Backbone interact. energy: -0.440 local terms energy: -183.038812 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -774.139699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.139699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.494256 (E_RNA) where: Base-Base interactions energy: -538.918 where: short stacking energy: -228.904 Base-Backbone interact. energy: -2.094 local terms energy: -233.482971 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -61.505 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: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -738.832047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.832047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.005075 (E_RNA) where: Base-Base interactions energy: -512.923 where: short stacking energy: -225.287 Base-Backbone interact. energy: -1.298 local terms energy: -224.784077 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -62.097 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: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -729.329450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.329450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.760759 (E_RNA) where: Base-Base interactions energy: -518.169 where: short stacking energy: -214.044 Base-Backbone interact. energy: -1.331 local terms energy: -210.260374 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -702.781129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.781129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.930065 (E_RNA) where: Base-Base interactions energy: -501.538 where: short stacking energy: -196.975 Base-Backbone interact. energy: -0.110 local terms energy: -201.282001 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -51.010 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: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -699.422596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.422596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.902351 (E_RNA) where: Base-Base interactions energy: -496.801 where: short stacking energy: -201.724 Base-Backbone interact. energy: -2.932 local terms energy: -200.169272 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -59.566 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: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -692.715647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.715647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.139713 (E_RNA) where: Base-Base interactions energy: -490.766 where: short stacking energy: -218.513 Base-Backbone interact. energy: 1.410 local terms energy: -203.784640 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -647.532933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.532933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.601325 (E_RNA) where: Base-Base interactions energy: -459.147 where: short stacking energy: -189.269 Base-Backbone interact. energy: 4.084 local terms energy: -192.538121 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -48.810 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: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -633.881382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.881382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.975440 (E_RNA) where: Base-Base interactions energy: -467.595 where: short stacking energy: -186.940 Base-Backbone interact. energy: -1.181 local terms energy: -165.199828 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -46.650 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: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -603.841930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.841930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.612077 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -188.274 Base-Backbone interact. energy: -0.427 local terms energy: -172.900759 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -593.071384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.071384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.411535 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -159.224 Base-Backbone interact. energy: 1.515 local terms energy: -186.531637 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -783.149635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.149635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.531108 (E_RNA) where: Base-Base interactions energy: -547.581 where: short stacking energy: -224.539 Base-Backbone interact. energy: -1.933 local terms energy: -234.017836 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -758.150020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.150020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.493443 (E_RNA) where: Base-Base interactions energy: -533.613 where: short stacking energy: -222.738 Base-Backbone interact. energy: -0.146 local terms energy: -224.734303 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -62.886 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: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -750.712929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.712929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.057706 (E_RNA) where: Base-Base interactions energy: -527.144 where: short stacking energy: -212.007 Base-Backbone interact. energy: -0.683 local terms energy: -223.230597 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -56.659 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: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -713.590624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.590624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.776334 (E_RNA) where: Base-Base interactions energy: -497.320 where: short stacking energy: -224.739 Base-Backbone interact. energy: -2.010 local terms energy: -214.446480 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -59.415 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -731.805810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.805810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.451263 (E_RNA) where: Base-Base interactions energy: -522.743 where: short stacking energy: -231.225 Base-Backbone interact. energy: -0.962 local terms energy: -208.746573 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -698.834326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.834326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.610980 (E_RNA) where: Base-Base interactions energy: -497.403 where: short stacking energy: -210.650 Base-Backbone interact. energy: -0.451 local terms energy: -201.756981 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -655.813410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.813410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.251549 (E_RNA) where: Base-Base interactions energy: -460.805 where: short stacking energy: -187.069 Base-Backbone interact. energy: -1.539 local terms energy: -193.908027 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -49.017 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: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -634.119268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.119268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.865441 (E_RNA) where: Base-Base interactions energy: -453.055 where: short stacking energy: -183.944 Base-Backbone interact. energy: -0.069 local terms energy: -181.742260 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -595.363470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.363470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.276664 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.935 local terms energy: -172.835643 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. 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: -567.253290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.253290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.098574 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -173.136 Base-Backbone interact. energy: -1.113 local terms energy: -171.062955 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -757.276139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.276139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.384511 (E_RNA) where: Base-Base interactions energy: -535.634 where: short stacking energy: -217.162 Base-Backbone interact. energy: -1.485 local terms energy: -220.265349 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -61.977 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -760.708560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.708560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.782772 (E_RNA) where: Base-Base interactions energy: -550.432 where: short stacking energy: -226.580 Base-Backbone interact. energy: 2.292 local terms energy: -212.642661 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -62.229 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: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -736.374084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.374084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.683693 (E_RNA) where: Base-Base interactions energy: -518.561 where: short stacking energy: -204.396 Base-Backbone interact. energy: 0.641 local terms energy: -218.764264 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -61.709 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: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -709.007483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.007483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.307071 (E_RNA) where: Base-Base interactions energy: -505.610 where: short stacking energy: -213.097 Base-Backbone interact. energy: -1.660 local terms energy: -202.037367 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -57.824 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -698.754984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.754984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.135814 (E_RNA) where: Base-Base interactions energy: -494.341 where: short stacking energy: -201.552 Base-Backbone interact. energy: -3.602 local terms energy: -201.192773 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -680.519225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.519225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.907160 (E_RNA) where: Base-Base interactions energy: -469.154 where: short stacking energy: -198.955 Base-Backbone interact. energy: 0.154 local terms energy: -211.907001 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -56.544 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: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -661.106025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.106025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.565329 (E_RNA) where: Base-Base interactions energy: -462.337 where: short stacking energy: -197.957 Base-Backbone interact. energy: -3.237 local terms energy: -196.990993 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -597.340471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.340471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.295919 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -184.058 Base-Backbone interact. energy: -0.944 local terms energy: -170.082768 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.955 (S_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: 467 Temperature: 1.300000 Total energy: -673.645865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.645865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.877203 (E_RNA) where: Base-Base interactions energy: -479.098 where: short stacking energy: -192.964 Base-Backbone interact. energy: -0.428 local terms energy: -194.351416 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -54.737 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: 467 Temperature: 1.350000 Total energy: -563.421376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.421376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.827123 (E_RNA) where: Base-Base interactions energy: -404.771 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.184 local terms energy: -158.871850 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -768.694742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.694742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.920532 (E_RNA) where: Base-Base interactions energy: -544.618 where: short stacking energy: -223.203 Base-Backbone interact. energy: -1.962 local terms energy: -224.340869 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -756.951198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.951198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.528041 (E_RNA) where: Base-Base interactions energy: -555.117 where: short stacking energy: -229.636 Base-Backbone interact. energy: -0.754 local terms energy: -201.657299 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -742.287763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.287763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.602867 (E_RNA) where: Base-Base interactions energy: -524.200 where: short stacking energy: -226.457 Base-Backbone interact. energy: -0.990 local terms energy: -217.413177 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -61.659 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -713.820595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.820595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.989030 (E_RNA) where: Base-Base interactions energy: -512.457 where: short stacking energy: -215.131 Base-Backbone interact. energy: -0.963 local terms energy: -200.569391 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -49.874 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: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -688.420854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.420854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.975138 (E_RNA) where: Base-Base interactions energy: -486.734 where: short stacking energy: -199.320 Base-Backbone interact. energy: -1.232 local terms energy: -201.009346 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -663.719562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.719562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.125381 (E_RNA) where: Base-Base interactions energy: -458.796 where: short stacking energy: -193.645 Base-Backbone interact. energy: -1.316 local terms energy: -205.013569 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -632.183879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.183879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.319373 (E_RNA) where: Base-Base interactions energy: -458.567 where: short stacking energy: -184.878 Base-Backbone interact. energy: 5.031 local terms energy: -178.783327 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -50.760 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: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -609.323935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.323935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.908485 (E_RNA) where: Base-Base interactions energy: -424.836 where: short stacking energy: -178.877 Base-Backbone interact. energy: 0.942 local terms energy: -186.014264 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -608.960525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.960525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.934819 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -179.223 Base-Backbone interact. energy: -0.596 local terms energy: -165.204921 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -591.731714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.731714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073140 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -177.653 Base-Backbone interact. energy: 0.627 local terms energy: -166.097664 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -41.716 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: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -757.130095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.130095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.167926 (E_RNA) where: Base-Base interactions energy: -527.473 where: short stacking energy: -235.750 Base-Backbone interact. energy: 0.246 local terms energy: -231.941064 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -750.464753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.464753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.048843 (E_RNA) where: Base-Base interactions energy: -530.626 where: short stacking energy: -220.309 Base-Backbone interact. energy: -1.974 local terms energy: -218.448194 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -725.301223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.301223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.453892 (E_RNA) where: Base-Base interactions energy: -507.518 where: short stacking energy: -211.431 Base-Backbone interact. energy: -0.295 local terms energy: -217.640863 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -58.119 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: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -691.231181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.231181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.514238 (E_RNA) where: Base-Base interactions energy: -489.568 where: short stacking energy: -214.171 Base-Backbone interact. energy: -0.833 local terms energy: -201.112368 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -56.774 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: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -690.774089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.774089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.024838 (E_RNA) where: Base-Base interactions energy: -479.299 where: short stacking energy: -198.634 Base-Backbone interact. energy: -0.928 local terms energy: -210.797820 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -59.331 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -679.611063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.611063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.441161 (E_RNA) where: Base-Base interactions energy: -489.164 where: short stacking energy: -196.340 Base-Backbone interact. energy: -0.758 local terms energy: -190.519285 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -645.887485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.887485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.392999 (E_RNA) where: Base-Base interactions energy: -458.363 where: short stacking energy: -189.910 Base-Backbone interact. energy: -1.071 local terms energy: -187.958517 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -617.836254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.836254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.307172 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -174.065 Base-Backbone interact. energy: -1.800 local terms energy: -181.894831 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -42.445 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: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -577.759435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189811 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.406 local terms energy: -161.458761 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -38.926 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: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -590.187738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333273 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -176.873 Base-Backbone interact. energy: 0.747 local terms energy: -167.207059 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -755.757404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.757404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.746894 (E_RNA) where: Base-Base interactions energy: -529.189 where: short stacking energy: -219.529 Base-Backbone interact. energy: -0.438 local terms energy: -227.119212 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -757.901859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.901859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.842595 (E_RNA) where: Base-Base interactions energy: -525.764 where: short stacking energy: -223.567 Base-Backbone interact. energy: -0.931 local terms energy: -232.147188 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -61.318 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -740.143942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.143942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.390949 (E_RNA) where: Base-Base interactions energy: -517.557 where: short stacking energy: -219.212 Base-Backbone interact. energy: -1.719 local terms energy: -221.115030 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -60.271 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: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -721.774760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.774760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.069794 (E_RNA) where: Base-Base interactions energy: -532.114 where: short stacking energy: -208.888 Base-Backbone interact. energy: -0.745 local terms energy: -189.210413 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -50.211 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: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -693.591654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.591654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.417859 (E_RNA) where: Base-Base interactions energy: -484.468 where: short stacking energy: -215.181 Base-Backbone interact. energy: -0.309 local terms energy: -209.640919 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -59.480 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -664.160978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.160978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.165265 (E_RNA) where: Base-Base interactions energy: -471.022 where: short stacking energy: -205.628 Base-Backbone interact. energy: -0.090 local terms energy: -195.053530 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -642.902314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.902314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.362957 (E_RNA) where: Base-Base interactions energy: -459.925 where: short stacking energy: -199.935 Base-Backbone interact. energy: -0.429 local terms energy: -183.009482 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -611.355880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.355880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.063105 (E_RNA) where: Base-Base interactions energy: -447.762 where: short stacking energy: -184.320 Base-Backbone interact. energy: -1.334 local terms energy: -163.967652 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -611.123585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.123585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.779195 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -180.373 Base-Backbone interact. energy: -1.657 local terms energy: -188.809796 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -549.415168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.415168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036288 (E_RNA) where: Base-Base interactions energy: -380.745 where: short stacking energy: -155.047 Base-Backbone interact. energy: 2.211 local terms energy: -171.501454 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.621 (S_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: 471 Temperature: 0.900000 Total energy: -765.803987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.803987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.915887 (E_RNA) where: Base-Base interactions energy: -543.014 where: short stacking energy: -227.797 Base-Backbone interact. energy: -1.897 local terms energy: -221.005164 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -61.774 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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -751.923287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.923287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.870299 (E_RNA) where: Base-Base interactions energy: -543.983 where: short stacking energy: -201.726 Base-Backbone interact. energy: -1.753 local terms energy: -207.133535 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -55.224 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -716.388871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.388871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.423580 (E_RNA) where: Base-Base interactions energy: -502.368 where: short stacking energy: -219.571 Base-Backbone interact. energy: -0.716 local terms energy: -214.340108 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -691.724444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.724444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.709413 (E_RNA) where: Base-Base interactions energy: -499.214 where: short stacking energy: -215.052 Base-Backbone interact. energy: -0.363 local terms energy: -199.132093 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -58.467 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -699.232936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.232936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.443506 (E_RNA) where: Base-Base interactions energy: -503.700 where: short stacking energy: -214.164 Base-Backbone interact. energy: -1.130 local terms energy: -194.613737 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -56.353 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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -684.817990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.817990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.228866 (E_RNA) where: Base-Base interactions energy: -489.072 where: short stacking energy: -213.640 Base-Backbone interact. energy: -1.432 local terms energy: -194.725333 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -57.225 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: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -657.490959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.490959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.983357 (E_RNA) where: Base-Base interactions energy: -469.090 where: short stacking energy: -196.367 Base-Backbone interact. energy: -1.361 local terms energy: -187.532012 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.492 (S_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: 471 Temperature: 1.250000 Total energy: -604.527797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.527797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.217050 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -161.171 Base-Backbone interact. energy: 0.297 local terms energy: -182.993682 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -577.211011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.211011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.888179 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.183 local terms energy: -167.644943 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -559.508746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.508746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733936 (E_RNA) where: Base-Base interactions energy: -398.261 where: short stacking energy: -158.067 Base-Backbone interact. energy: -1.070 local terms energy: -161.403026 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -760.097203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.097203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.068426 (E_RNA) where: Base-Base interactions energy: -537.546 where: short stacking energy: -222.575 Base-Backbone interact. energy: -1.988 local terms energy: -221.534094 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -750.654975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.654975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.492337 (E_RNA) where: Base-Base interactions energy: -531.062 where: short stacking energy: -210.553 Base-Backbone interact. energy: -1.599 local terms energy: -219.831470 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -743.075260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.075260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.371002 (E_RNA) where: Base-Base interactions energy: -539.167 where: short stacking energy: -225.458 Base-Backbone interact. energy: -0.455 local terms energy: -203.748939 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -61.254 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: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -696.990890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.990890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.297833 (E_RNA) where: Base-Base interactions energy: -492.283 where: short stacking energy: -209.289 Base-Backbone interact. energy: 0.042 local terms energy: -205.056659 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -52.194 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: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -676.761369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.761369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.289207 (E_RNA) where: Base-Base interactions energy: -476.080 where: short stacking energy: -207.985 Base-Backbone interact. energy: -1.852 local terms energy: -199.357136 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -54.881 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -684.616287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.616287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.433529 (E_RNA) where: Base-Base interactions energy: -488.617 where: short stacking energy: -198.516 Base-Backbone interact. energy: -1.612 local terms energy: -197.204818 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -666.197656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.197656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.307841 (E_RNA) where: Base-Base interactions energy: -459.769 where: short stacking energy: -190.386 Base-Backbone interact. energy: -0.520 local terms energy: -207.018553 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -57.636 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -623.613000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.613000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.261909 (E_RNA) where: Base-Base interactions energy: -455.145 where: short stacking energy: -188.612 Base-Backbone interact. energy: 0.623 local terms energy: -169.740585 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -605.969944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.969944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.073529 (E_RNA) where: Base-Base interactions energy: -435.719 where: short stacking energy: -174.976 Base-Backbone interact. energy: -0.465 local terms energy: -173.889566 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 4.104 (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: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -611.825394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.825394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.240387 (E_RNA) where: Base-Base interactions energy: -435.668 where: short stacking energy: -174.838 Base-Backbone interact. energy: -2.213 local terms energy: -174.358856 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.415 (S_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: 473 Temperature: 0.900000 Total energy: -772.929479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.929479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.760665 (E_RNA) where: Base-Base interactions energy: -543.201 where: short stacking energy: -240.368 Base-Backbone interact. energy: -0.337 local terms energy: -231.222699 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -760.645328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.645328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.072332 (E_RNA) where: Base-Base interactions energy: -528.125 where: short stacking energy: -214.778 Base-Backbone interact. energy: -1.022 local terms energy: -232.925621 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 1.427 (S_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: 473 Temperature: 1.000000 Total energy: -731.445010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.445010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.294828 (E_RNA) where: Base-Base interactions energy: -532.474 where: short stacking energy: -214.635 Base-Backbone interact. energy: -1.679 local terms energy: -198.142136 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -719.988540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.988540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.393962 (E_RNA) where: Base-Base interactions energy: -506.767 where: short stacking energy: -220.075 Base-Backbone interact. energy: 0.479 local terms energy: -214.105393 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -694.720877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.720877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.207018 (E_RNA) where: Base-Base interactions energy: -492.239 where: short stacking energy: -212.557 Base-Backbone interact. energy: 0.268 local terms energy: -203.235433 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -668.944948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.944948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.232205 (E_RNA) where: Base-Base interactions energy: -481.787 where: short stacking energy: -187.067 Base-Backbone interact. energy: -1.093 local terms energy: -187.352048 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -645.957450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.957450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.261394 (E_RNA) where: Base-Base interactions energy: -454.216 where: short stacking energy: -186.596 Base-Backbone interact. energy: -0.808 local terms energy: -191.237390 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -46.055 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: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -627.927639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.927639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.956237 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -174.324 Base-Backbone interact. energy: 0.889 local terms energy: -190.402555 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 1.029 (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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -605.451044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.451044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.293591 (E_RNA) where: Base-Base interactions energy: -424.565 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.275 local terms energy: -182.453776 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -589.073174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.073174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.024584 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -166.264 Base-Backbone interact. energy: 0.047 local terms energy: -176.128052 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -772.251566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.251566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.695744 (E_RNA) where: Base-Base interactions energy: -545.657 where: short stacking energy: -233.434 Base-Backbone interact. energy: -1.660 local terms energy: -226.378323 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -770.510963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.510963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.856459 (E_RNA) where: Base-Base interactions energy: -545.158 where: short stacking energy: -225.393 Base-Backbone interact. energy: -0.528 local terms energy: -225.170335 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -58.192 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: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -724.050040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.050040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.892295 (E_RNA) where: Base-Base interactions energy: -512.907 where: short stacking energy: -228.718 Base-Backbone interact. energy: -0.422 local terms energy: -212.563316 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -65.559 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -711.742985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.742985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.203960 (E_RNA) where: Base-Base interactions energy: -512.920 where: short stacking energy: -211.211 Base-Backbone interact. energy: -2.021 local terms energy: -197.263048 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -58.804 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -705.740228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.740228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.850717 (E_RNA) where: Base-Base interactions energy: -510.374 where: short stacking energy: -206.939 Base-Backbone interact. energy: -1.790 local terms energy: -193.686727 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -45.070 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -678.168039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.168039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.264842 (E_RNA) where: Base-Base interactions energy: -498.008 where: short stacking energy: -204.929 Base-Backbone interact. energy: 0.659 local terms energy: -180.915885 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -56.192 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: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -638.604451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.604451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.197805 (E_RNA) where: Base-Base interactions energy: -448.518 where: short stacking energy: -185.067 Base-Backbone interact. energy: -0.586 local terms energy: -190.093715 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -614.944197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.944197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.049433 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -182.793 Base-Backbone interact. energy: 0.763 local terms energy: -185.971873 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 3.105 (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: 474 Temperature: 1.300000 Total energy: -609.744730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.744730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.217153 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -181.989 Base-Backbone interact. energy: -0.412 local terms energy: -168.289493 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -47.674 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -575.759115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.119081 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -165.879 Base-Backbone interact. energy: -1.483 local terms energy: -160.715470 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -770.209974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.209974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.539508 (E_RNA) where: Base-Base interactions energy: -548.190 where: short stacking energy: -237.917 Base-Backbone interact. energy: -2.256 local terms energy: -220.093535 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -64.915 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: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -763.181151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.181151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.301655 (E_RNA) where: Base-Base interactions energy: -538.401 where: short stacking energy: -221.042 Base-Backbone interact. energy: -1.048 local terms energy: -224.852707 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -720.695312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.695312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.060339 (E_RNA) where: Base-Base interactions energy: -504.483 where: short stacking energy: -217.286 Base-Backbone interact. energy: -1.261 local terms energy: -215.315717 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -60.436 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: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -715.880390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.880390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.806663 (E_RNA) where: Base-Base interactions energy: -511.623 where: short stacking energy: -237.844 Base-Backbone interact. energy: -0.991 local terms energy: -204.192782 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 0.926 (S_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: 475 Temperature: 1.100000 Total energy: -700.510382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.510382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.000079 (E_RNA) where: Base-Base interactions energy: -495.220 where: short stacking energy: -205.939 Base-Backbone interact. energy: -1.139 local terms energy: -204.641737 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -56.208 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: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -675.399600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.399600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.641535 (E_RNA) where: Base-Base interactions energy: -480.308 where: short stacking energy: -197.196 Base-Backbone interact. energy: -1.027 local terms energy: -194.306413 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -629.510619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.510619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.875026 (E_RNA) where: Base-Base interactions energy: -439.329 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.888 local terms energy: -189.657730 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -48.704 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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -616.116018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.116018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.641511 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -194.302 Base-Backbone interact. energy: -0.688 local terms energy: -181.791880 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -610.554870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.554870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.920825 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -172.762 Base-Backbone interact. energy: -2.063 local terms energy: -176.256931 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -552.602987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.602987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.558163 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.490 local terms energy: -158.582321 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.955 (S_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: 476 Temperature: 0.900000 Total energy: -774.089694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.089694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.241487 (E_RNA) where: Base-Base interactions energy: -551.476 where: short stacking energy: -246.098 Base-Backbone interact. energy: -1.765 local terms energy: -221.000542 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -64.090 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: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -742.456274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.456274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.070505 (E_RNA) where: Base-Base interactions energy: -530.017 where: short stacking energy: -221.011 Base-Backbone interact. energy: -0.899 local terms energy: -212.154221 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 0.614 (S_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: 476 Temperature: 1.000000 Total energy: -729.057077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.057077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.960196 (E_RNA) where: Base-Base interactions energy: -510.207 where: short stacking energy: -213.935 Base-Backbone interact. energy: -0.921 local terms energy: -218.831446 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -711.371566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.371566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.180165 (E_RNA) where: Base-Base interactions energy: -491.554 where: short stacking energy: -194.018 Base-Backbone interact. energy: 0.629 local terms energy: -221.255314 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -687.589949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.589949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.050070 (E_RNA) where: Base-Base interactions energy: -483.815 where: short stacking energy: -204.572 Base-Backbone interact. energy: 0.898 local terms energy: -205.133380 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -52.524 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -652.703242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.703242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.994037 (E_RNA) where: Base-Base interactions energy: -476.279 where: short stacking energy: -198.548 Base-Backbone interact. energy: -0.858 local terms energy: -175.857450 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -47.769 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: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -628.476179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.476179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.328444 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -185.330 Base-Backbone interact. energy: -0.515 local terms energy: -194.478484 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -621.159948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.159948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.461468 (E_RNA) where: Base-Base interactions energy: -447.235 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.800 local terms energy: -173.426108 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -43.000 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -555.865924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.865924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.674371 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -160.754 Base-Backbone interact. energy: 2.951 local terms energy: -158.390802 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -578.379022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.379022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257546 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.634 local terms energy: -172.971878 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -746.713806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.713806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.025692 (E_RNA) where: Base-Base interactions energy: -533.206 where: short stacking energy: -221.705 Base-Backbone interact. energy: -2.296 local terms energy: -211.524253 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -60.515 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: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -737.531931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.531931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.745310 (E_RNA) where: Base-Base interactions energy: -512.287 where: short stacking energy: -220.875 Base-Backbone interact. energy: -1.601 local terms energy: -223.856624 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -58.193 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: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -724.438018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.438018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.759380 (E_RNA) where: Base-Base interactions energy: -515.219 where: short stacking energy: -219.816 Base-Backbone interact. energy: -1.106 local terms energy: -208.433915 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -58.657 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: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -687.635903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.635903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.329250 (E_RNA) where: Base-Base interactions energy: -485.054 where: short stacking energy: -205.134 Base-Backbone interact. energy: -1.300 local terms energy: -201.975560 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -677.254355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.254355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.413961 (E_RNA) where: Base-Base interactions energy: -478.536 where: short stacking energy: -206.839 Base-Backbone interact. energy: 0.028 local terms energy: -199.906740 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -666.482392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.482392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.890626 (E_RNA) where: Base-Base interactions energy: -477.737 where: short stacking energy: -191.488 Base-Backbone interact. energy: -0.223 local terms energy: -188.930632 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.408 (S_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: 477 Temperature: 1.200000 Total energy: -655.087749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.087749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.504927 (E_RNA) where: Base-Base interactions energy: -458.211 where: short stacking energy: -184.344 Base-Backbone interact. energy: -0.229 local terms energy: -197.065199 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -46.747 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: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -635.061106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.061106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.531522 (E_RNA) where: Base-Base interactions energy: -452.040 where: short stacking energy: -178.471 Base-Backbone interact. energy: 0.662 local terms energy: -184.152700 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -557.195640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.195640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.355673 (E_RNA) where: Base-Base interactions energy: -402.260 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.626 local terms energy: -155.469481 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -616.999811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.999811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.441314 (E_RNA) where: Base-Base interactions energy: -448.601 where: short stacking energy: -180.566 Base-Backbone interact. energy: -1.005 local terms energy: -167.834838 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -773.679594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.679594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.854371 (E_RNA) where: Base-Base interactions energy: -537.557 where: short stacking energy: -229.000 Base-Backbone interact. energy: -2.477 local terms energy: -233.820409 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -66.478 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: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -756.544730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.544730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.664012 (E_RNA) where: Base-Base interactions energy: -531.484 where: short stacking energy: -231.865 Base-Backbone interact. energy: -1.052 local terms energy: -224.127838 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -63.109 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -737.306413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.306413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.037461 (E_RNA) where: Base-Base interactions energy: -514.595 where: short stacking energy: -236.466 Base-Backbone interact. energy: -2.006 local terms energy: -221.436438 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -69.573 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -708.748930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.748930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.297414 (E_RNA) where: Base-Base interactions energy: -504.042 where: short stacking energy: -210.260 Base-Backbone interact. energy: 0.372 local terms energy: -206.627862 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -703.763493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.763493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.001550 (E_RNA) where: Base-Base interactions energy: -516.358 where: short stacking energy: -206.378 Base-Backbone interact. energy: -0.297 local terms energy: -187.347121 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -55.541 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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -661.521565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.521565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.878626 (E_RNA) where: Base-Base interactions energy: -467.863 where: short stacking energy: -196.801 Base-Backbone interact. energy: -0.862 local terms energy: -193.154191 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -51.212 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: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -637.442100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.442100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.051560 (E_RNA) where: Base-Base interactions energy: -445.295 where: short stacking energy: -179.955 Base-Backbone interact. energy: -0.099 local terms energy: -192.657199 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -616.957715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.957715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.225210 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.234 local terms energy: -187.083342 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -41.420 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: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -579.511947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613139 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.910 local terms energy: -173.005763 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.101 (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: 478 Temperature: 1.350000 Total energy: -555.282963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.282963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169979 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -159.890 Base-Backbone interact. energy: -1.601 local terms energy: -173.447692 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 4.887 (S_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: 479 Temperature: 0.900000 Total energy: -768.937731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.937731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.160362 (E_RNA) where: Base-Base interactions energy: -542.006 where: short stacking energy: -233.008 Base-Backbone interact. energy: 1.387 local terms energy: -229.541115 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -63.410 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -764.108377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.108377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.727471 (E_RNA) where: Base-Base interactions energy: -538.459 where: short stacking energy: -219.127 Base-Backbone interact. energy: -2.255 local terms energy: -224.013612 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -718.046206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.046206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.313984 (E_RNA) where: Base-Base interactions energy: -500.898 where: short stacking energy: -214.978 Base-Backbone interact. energy: -2.411 local terms energy: -215.005356 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -66.441 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: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -715.960299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.960299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.253742 (E_RNA) where: Base-Base interactions energy: -510.215 where: short stacking energy: -233.068 Base-Backbone interact. energy: -0.555 local terms energy: -205.484051 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -54.155 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: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -704.541020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.541020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.831107 (E_RNA) where: Base-Base interactions energy: -503.299 where: short stacking energy: -210.275 Base-Backbone interact. energy: -1.002 local terms energy: -200.529894 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -55.974 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: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -678.424280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.424280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.673432 (E_RNA) where: Base-Base interactions energy: -481.764 where: short stacking energy: -207.690 Base-Backbone interact. energy: -0.598 local terms energy: -196.311398 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -55.643 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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -628.087735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.087735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.097518 (E_RNA) where: Base-Base interactions energy: -448.694 where: short stacking energy: -178.633 Base-Backbone interact. energy: -1.132 local terms energy: -179.271321 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -596.890572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533464 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.528 local terms energy: -171.815918 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -585.674547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.674547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.551170 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -164.411 Base-Backbone interact. energy: 0.683 local terms energy: -182.864114 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -569.669398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206696 (E_RNA) where: Base-Base interactions energy: -397.590 where: short stacking energy: -159.093 Base-Backbone interact. energy: 0.442 local terms energy: -177.058614 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/8vqv-9fb81108_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -760.580136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.580136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.690536 (E_RNA) where: Base-Base interactions energy: -536.510 where: short stacking energy: -227.233 Base-Backbone interact. energy: -0.603 local terms energy: -223.576877 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -58.443 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -755.612441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.612441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.817318 (E_RNA) where: Base-Base interactions energy: -533.649 where: short stacking energy: -219.037 Base-Backbone interact. energy: -2.074 local terms energy: -221.094422 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -60.039 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -728.421052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.421052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.043992 (E_RNA) where: Base-Base interactions energy: -518.700 where: short stacking energy: -215.014 Base-Backbone interact. energy: -2.604 local terms energy: -207.739545 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -710.927767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.927767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.446309 (E_RNA) where: Base-Base interactions energy: -497.603 where: short stacking energy: -211.816 Base-Backbone interact. energy: -1.445 local terms energy: -213.398057 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -700.326814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.326814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.614386 (E_RNA) where: Base-Base interactions energy: -492.243 where: short stacking energy: -201.592 Base-Backbone interact. energy: -0.121 local terms energy: -208.249847 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -57.890 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: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -675.640537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.640537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.382701 (E_RNA) where: Base-Base interactions energy: -476.687 where: short stacking energy: -206.757 Base-Backbone interact. energy: 0.460 local terms energy: -200.156298 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -619.843355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.843355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.683752 (E_RNA) where: Base-Base interactions energy: -440.166 where: short stacking energy: -184.579 Base-Backbone interact. energy: -1.595 local terms energy: -178.923345 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -604.136896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.136896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.219228 (E_RNA) where: Base-Base interactions energy: -409.311 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.259 local terms energy: -194.649406 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -42.650 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: 480 Temperature: 1.300000 Total energy: -582.055147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.055147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020042 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -163.170 Base-Backbone interact. energy: -1.165 local terms energy: -171.216017 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -555.880850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.498226 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.254 local terms energy: -160.059483 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)